benzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate

C23H14Cl3NO2 — CID 155512621

IUPACbenzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cc(-c2ccc(Cl)cc2)nc2cc(Cl)c(Cl)cc12
InChIInChI=1S/C23H14Cl3NO2/c24-16-8-6-15(7-9-16)21-11-18(17-10-19(25)20(26)12-22(17)27-21)23(28)29-13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyYUBSWFDMSWYDJD-UHFFFAOYSA-N
MW442.73 g/mol
LogP7.22
Rot. Bonds4

About benzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate

benzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate (PubChem CID 155512621) has the molecular formula C23H14Cl3NO2 and a molecular weight of 442.73 g/mol. Its IUPAC name is benzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namebenzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate
PubChem CID155512621
Molecular FormulaC23H14Cl3NO2
Molecular Weight442.73 g/mol
Exact Mass441.01
IUPAC Namebenzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cc(-c2ccc(Cl)cc2)nc2cc(Cl)c(Cl)cc12
InChIInChI=1S/C23H14Cl3NO2/c24-16-8-6-15(7-9-16)21-11-18(17-10-19(25)20(26)12-22(17)27-21)23(28)29-13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyYUBSWFDMSWYDJD-UHFFFAOYSA-N
XLogP7.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-chloroquinoline-4-carboxylate
CID 5202936
Ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
2-(2-Chlorophenyl)quinoline-4-carboxylic acid
CID 269171
Methyl 2-phenyl-4-quinolinecarboxylate
CID 609693
Methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 698742
2-(3-Chlorophenyl)-3-methylquinoline-4-carboxylic acid
CID 874719
(1-Butylpiperidin-4-yl)methyl 2-chloroquinoline-4-carboxylate
CID 145981672
2-Oxo-2-phenylethyl 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
CID 1635339
7-Chloro-8-methyl-2-phenylquinoline-4-carboxylic acid
CID 237084
(3,4-Dichlorophenyl)methyl 2-(4-bromophenyl)-6-chloro-8-methyl-quinoline-4-carboxylate
CID 5275537
2-(3-Chlorophenyl)quinoline-4-carboxylic acid
CID 276278
6-Chloro-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 1133093

Frequently Asked Questions

What is the IUPAC name of benzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of benzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate (CID 155512621) is benzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for benzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for benzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate is O=C(OCc1ccccc1)c1cc(-c2ccc(Cl)cc2)nc2cc(Cl)c(Cl)cc12.
What is the InChIKey of benzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is YUBSWFDMSWYDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3NO2/c24-16-8-6-15(7-9-16)21-11-18(17-10-19(25)20(26)12-22(17)27-21)23(28)29-13-14-4-2-1-3-5-14/h1-12H,13H2.
What are the key properties of benzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate?
benzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 442.73 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6,7-dichloro-2-(4-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 155512621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).