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4-tert-butyl-2-[[(Z)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol,C

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摘 要: 4-tert-butyl-2-[[(Z)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol,Canonical SMILES: CC(C)(C)C1=CC(=C(C=C1)O)N=CC=CC2=CC(=CC=C2)[N+](=O)[O-],Isomeric SMILES: CC(C)(C)C1=CC(=C(C=C1)O)N=C\C=C/C2=CC(=CC=C2)[N+](=O)[O-],InChI: InChI=1/C19H20N2O3/c1-19(
[Synonyms]

[Structure]
 4-tert-butyl-2-[[(Z)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol,C

[ Properties Computed from Structure]
Molecular Weight324.3737 [g/mol]
Molecular FormulaC19H20N2O3
XLogP5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count3
Exact Mass324.147393
MonoIsotopic Mass324.147393
Topological Polar Surface Area75.7
Heavy Atom Count24
Formal Charge0
Complexity476
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-tert-butyl-2-[[(Z)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol
Canonical SMILES: CC(C)(C)C1=CC(=C(C=C1)O)N=CC=CC2=CC(=CC=C2)[N+](=O)[O-]
Isomeric SMILES: CC(C)(C)C1=CC(=C(C=C1)O)N=C\C=C/C2=CC(=CC=C2)[N+](=O)[O-]
InChI: InChI=1/C19H20N2O3/c1-19(2,
3)15-9-10-18(22)17(13-15)20-11-5-7-14-6-4-8-16(12-14)21(23)24/h4-13,22H,
1-3H3/b7-5-,20-11+

 
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