3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid

C18H12ClNO4 — CID 4068247

IUPAC3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid
SMILESO=C(O)Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)O
InChIInChI=1S/C18H12ClNO4/c19-11-7-5-10(6-8-11)17-13(9-15(21)22)16(18(23)24)12-3-1-2-4-14(12)20-17/h1-8H,9H2,(H,21,22)(H,23,24)
InChIKeyKCMQRLHFZHDOCE-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.88
Rot. Bonds4

About 3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid

3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid (PubChem CID 4068247) has the molecular formula C18H12ClNO4 and a molecular weight of 341.75 g/mol. Its IUPAC name is 3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid
PubChem CID4068247
Molecular FormulaC18H12ClNO4
Molecular Weight341.75 g/mol
Exact Mass341.05
IUPAC Name3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid
SMILESO=C(O)Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)O
InChIInChI=1S/C18H12ClNO4/c19-11-7-5-10(6-8-11)17-13(9-15(21)22)16(18(23)24)12-3-1-2-4-14(12)20-17/h1-8H,9H2,(H,21,22)(H,23,24)
InChIKeyKCMQRLHFZHDOCE-UHFFFAOYSA-N
XLogP3.88
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid (CID 4068247) is 3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid is O=C(O)Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)O.
What is the InChIKey of 3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid?
The InChIKey is KCMQRLHFZHDOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO4/c19-11-7-5-10(6-8-11)17-13(9-15(21)22)16(18(23)24)12-3-1-2-4-14(12)20-17/h1-8H,9H2,(H,21,22)(H,23,24).
What are the key properties of 3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid?
3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid has a molecular weight of 341.75 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-2-(4-chlorophenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 4068247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).