2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid

C15H10ClNO3 — CID 82890846

IUPAC2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
SMILESCc1ccc(Cl)cc1-c1nc2c(C(=O)O)cccc2o1
InChIInChI=1S/C15H10ClNO3/c1-8-5-6-9(16)7-11(8)14-17-13-10(15(18)19)3-2-4-12(13)20-14/h2-7H,1H3,(H,18,19)
InChIKeyHVDMXLVCOTZLMG-UHFFFAOYSA-N
MW287.70 g/mol
LogP4.15
Rot. Bonds2

About 2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid

2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 82890846) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID82890846
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
SMILESCc1ccc(Cl)cc1-c1nc2c(C(=O)O)cccc2o1
InChIInChI=1S/C15H10ClNO3/c1-8-5-6-9(16)7-11(8)14-17-13-10(15(18)19)3-2-4-12(13)20-14/h2-7H,1H3,(H,18,19)
InChIKeyHVDMXLVCOTZLMG-UHFFFAOYSA-N
XLogP4.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluoro-3-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81479496
2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid
CID 104673209
2-(2-bromo-5-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345820
2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345978
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
2-(2,6-difluorophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 10869520
2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 103213614
2-(3-fluoro-4-pyridinyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346439
2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid
CID 114021961
2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345889
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid
CID 81345740
2-[2-(4-chlorophenyl)ethyl]-1,3-benzoxazole-4-carboxylic acid
CID 58125356

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid (CID 82890846) is 2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid is Cc1ccc(Cl)cc1-c1nc2c(C(=O)O)cccc2o1.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is HVDMXLVCOTZLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3/c1-8-5-6-9(16)7-11(8)14-17-13-10(15(18)19)3-2-4-12(13)20-14/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid?
2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 287.70 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 82890846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).