2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid

C24H15ClN2O3 — CID 18874811

IUPAC2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid
SMILESCc1cccc2c(C(=O)O)cc(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)nc12
InChIInChI=1S/C24H15ClN2O3/c1-13-3-2-4-17-18(24(28)29)12-21(26-22(13)17)15-7-10-20-19(11-15)23(30-27-20)14-5-8-16(25)9-6-14/h2-12H,1H3,(H,28,29)
InChIKeyMSEOAFPQQPLYNI-UHFFFAOYSA-N
MW414.85 g/mol
LogP6.37
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid

2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid (PubChem CID 18874811) has the molecular formula C24H15ClN2O3 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid
PubChem CID18874811
Molecular FormulaC24H15ClN2O3
Molecular Weight414.85 g/mol
Exact Mass414.08
IUPAC Name2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid
SMILESCc1cccc2c(C(=O)O)cc(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)nc12
InChIInChI=1S/C24H15ClN2O3/c1-13-3-2-4-17-18(24(28)29)12-21(26-22(13)17)15-7-10-20-19(11-15)23(30-27-20)14-5-8-16(25)9-6-14/h2-12H,1H3,(H,28,29)
InChIKeyMSEOAFPQQPLYNI-UHFFFAOYSA-N
XLogP6.37
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.85
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid
CID 7454997
2-(3,4-dichlorophenyl)-8-methylquinoline-4-carboxylic acid
CID 5202236
8-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinoline-4-carboxylic acid
CID 50889237
(4-methylphenyl) 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
CID 5159721
2-(4-chlorophenyl)-8-propan-2-ylquinoline-4-carboxylic acid
CID 3973517
2-(3,4-diethoxyphenyl)-8-methylquinoline-4-carboxylic acid
CID 7139654
3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
6-chloro-2-(3-methylphenyl)quinoline-4-carboxylic acid
CID 3348265
8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 4746270
2-(4-chlorophenyl)-6,7-dimethylquinoline-4-carboxylic acid
CID 18073531
5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole
CID 18874666
2-(4-chlorophenyl)-8-methyl-N-[3-(morpholine-4-carbonyl)phenyl]quinoline-4-carboxamide
CID 17259950

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid (CID 18874811) is 2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid is Cc1cccc2c(C(=O)O)cc(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)nc12.
What is the InChIKey of 2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid?
The InChIKey is MSEOAFPQQPLYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O3/c1-13-3-2-4-17-18(24(28)29)12-21(26-22(13)17)15-7-10-20-19(11-15)23(30-27-20)14-5-8-16(25)9-6-14/h2-12H,1H3,(H,28,29).
What are the key properties of 2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid?
2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid has a molecular weight of 414.85 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 18874811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).