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3-chloro-4-[(2,4-dimethoxyphenyl)amino]-1-[4-(phenoxy)phenyl]pyrrole-

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摘 要: 3-chloro-4-[(2,4-dimethoxyphenyl)amino]-1-[4-(phenoxy)phenyl]pyrrole-2,,5-dione,Canonical SMILES: COC1=CC(=C(C=C1)NC2=C(C(=O)N(C2=O)C3=CC=C(C=C3)OC4=CC=CC=C4)Cl)OC,InChI: InChI=1/C24H19ClN2O5/c1-30-18-12-13-19(20(14-18)31-2)26-22-21(25)23(28),27(24(
[Synonyms]

[Structure]
 3-chloro-4-[(2,4-dimethoxyphenyl)amino]-1-[4-(phenoxy)phenyl]pyrrole-

[ Properties Computed from Structure]
Molecular Weight450.87106 [g/mol]
Molecular FormulaC24H19ClN2O5
XLogP4.8
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count3
Exact Mass450.098249
MonoIsotopic Mass450.098249
Topological Polar Surface Area77.1
Heavy Atom Count32
Formal Charge0
Complexity715
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-chloro-4-[(2,4-dimethoxyphenyl)amino]-1-[4-(phenoxy)phenyl]pyrrole-2,
5-dione
Canonical SMILES: COC1=CC(=C(C=C1)NC2=C(C(=O)N(C2=O)C3=CC=C(C=C3)OC4=CC=CC=C4)Cl)OC
InChI: InChI=1/C24H19ClN2O5/c1-30-18-12-13-19(20(14-18)31-2)26-22-21(25)23(28)
27(24(22)29)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-14,26H,1-2H3

 
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