6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid

C24H15ClN2O3 — CID 7454997

IUPAC6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid
SMILESCc1ccc(-c2onc3ccc(-c4cc(C(=O)O)c5cc(Cl)ccc5n4)cc23)cc1
InChIInChI=1S/C24H15ClN2O3/c1-13-2-4-14(5-3-13)23-19-10-15(6-8-21(19)27-30-23)22-12-18(24(28)29)17-11-16(25)7-9-20(17)26-22/h2-12H,1H3,(H,28,29)
InChIKeyOBINEKASHSVJJI-UHFFFAOYSA-N
MW414.85 g/mol
LogP6.37
Rot. Bonds3

About 6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid

6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid (PubChem CID 7454997) has the molecular formula C24H15ClN2O3 and a molecular weight of 414.85 g/mol. Its IUPAC name is 6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid
PubChem CID7454997
Molecular FormulaC24H15ClN2O3
Molecular Weight414.85 g/mol
Exact Mass414.08
IUPAC Name6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid
SMILESCc1ccc(-c2onc3ccc(-c4cc(C(=O)O)c5cc(Cl)ccc5n4)cc23)cc1
InChIInChI=1S/C24H15ClN2O3/c1-13-2-4-14(5-3-13)23-19-10-15(6-8-21(19)27-30-23)22-12-18(24(28)29)17-11-16(25)7-9-20(17)26-22/h2-12H,1H3,(H,28,29)
InChIKeyOBINEKASHSVJJI-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

2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid
CID 18874811
6-chloro-2-(3-methylphenyl)quinoline-4-carboxylic acid
CID 3348265
6-chloro-2-(4-fluorophenyl)quinoline-4-carboxylic acid
CID 3899945
3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 4277393
6-chloro-2-(3-chloro-4-methoxyphenyl)quinoline-4-carboxylic acid
CID 3321960
6-chloro-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 3789667
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
3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole
CID 123183108
6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid
CID 169334493
6-acetamido-2-(4-chlorophenyl)quinoline-4-carboxylic acid
CID 18073438

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid (CID 7454997) is 6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid is Cc1ccc(-c2onc3ccc(-c4cc(C(=O)O)c5cc(Cl)ccc5n4)cc23)cc1.
What is the InChIKey of 6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid?
The InChIKey is OBINEKASHSVJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O3/c1-13-2-4-14(5-3-13)23-19-10-15(6-8-21(19)27-30-23)22-12-18(24(28)29)17-11-16(25)7-9-20(17)26-22/h2-12H,1H3,(H,28,29).
What are the key properties of 6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid?
6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-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 6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 7454997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).