benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate

C29H19Cl2NO2 — CID 126189481

IUPACbenzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIInChI=1S/C29H19Cl2NO2/c30-24-16-15-21(17-25(24)31)27-18-23(22-13-7-8-14-26(22)32-27)29(33)34-28(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-18,28H
InChIKeySPGAYJKOGNRPGC-UHFFFAOYSA-N
MW484.38 g/mol
LogP8.15
Rot. Bonds5

About benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate

benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate (PubChem CID 126189481) has the molecular formula C29H19Cl2NO2 and a molecular weight of 484.38 g/mol. Its IUPAC name is benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namebenzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate
PubChem CID126189481
Molecular FormulaC29H19Cl2NO2
Molecular Weight484.38 g/mol
Exact Mass483.08
IUPAC Namebenzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIInChI=1S/C29H19Cl2NO2/c30-24-16-15-21(17-25(24)31)27-18-23(22-13-7-8-14-26(22)32-27)29(33)34-28(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-18,28H
InChIKeySPGAYJKOGNRPGC-UHFFFAOYSA-N
XLogP8.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzhydryl 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126189047
2-(3,4-dichlorophenyl)quinoline-4-carbonyl chloride
CID 46779248
2-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 4149905
N-tert-butyl-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 5043299
2-(3,4-dichlorophenyl)-N-[3-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 3705403
(3,4-dichlorophenyl)methyl 2-(4-ethylphenyl)quinoline-4-carboxylate
CID 126188190
N-(2,4-dichlorophenyl)-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 3264826
2-(3,4-dichlorophenyl)-N-prop-2-enylquinoline-4-carboxamide
CID 5209906
2-(3,4-dichlorophenyl)-N-(4-ethylphenyl)quinoline-4-carboxamide
CID 3285016
2-[5-(3,4-dichlorophenyl)furan-2-yl]quinoline-4-carboxylic acid
CID 1177430
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 126178158
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135766643

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate?
The IUPAC name of benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate (CID 126189481) is benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12.
What is the InChIKey of benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate?
The InChIKey is SPGAYJKOGNRPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2NO2/c30-24-16-15-21(17-25(24)31)27-18-23(22-13-7-8-14-26(22)32-27)29(33)34-28(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-18,28H.
What are the key properties of benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate?
benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate has a molecular weight of 484.38 g/mol, XLogP of 8.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 126189481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).