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A3243/0137750 2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-6-methylquinol

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摘 要:A3243/0137750 2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-6-methylquinoline-4-carboxylic,acid,Canonical SMILES: CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC=C(O3)C4=CC(=C(C=C4)C)Cl,InChI: InChI=1/C22H16ClNO3/c1-12-3-6-18-15(9-12)16(22(25)26)11-19(24-18)21-8-7-,
[Synonyms]
A3243/0137750
[Structure]
A3243/0137750 2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-6-methylquinol

[ Properties Computed from Structure]
Molecular Weight377.82034 [g/mol]
Molecular FormulaC22H16ClNO3
XLogP5.7
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Exact Mass377.081871
MonoIsotopic Mass377.081871
Topological Polar Surface Area63.3
Heavy Atom Count27
Formal Charge0
Complexity544
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: 2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-6-methylquinoline-4-carboxylic
acid
Canonical SMILES: CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC=C(O3)C4=CC(=C(C=C4)C)Cl
InChI: InChI=1/C22H16ClNO3/c1-12-3-6-18-15(9-12)16(22(25)26)11-19(24-18)21-8-7-
20(27-21)14-5-4-13(2)17(23)10-14/h3-11H,1-2H3,(H,25,26)/f/h25H

 
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