2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid

C15H10ClNO3 — CID 172815570

IUPAC2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2oc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C15H10ClNO3/c1-8-6-10(15(18)19)7-12-13(8)17-14(20-12)9-2-4-11(16)5-3-9/h2-7H,1H3,(H,18,19)
InChIKeySTLLYLTWRWETCO-UHFFFAOYSA-N
MW287.70 g/mol
LogP4.15
Rot. Bonds2

About 2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid

2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid (PubChem CID 172815570) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid
PubChem CID172815570
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid
SMILESCc1cc(C(=O)O)cc2oc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C15H10ClNO3/c1-8-6-10(15(18)19)7-12-13(8)17-14(20-12)9-2-4-11(16)5-3-9/h2-7H,1H3,(H,18,19)
InChIKeySTLLYLTWRWETCO-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-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 4961939
4,6-dimethyl-2-(4-methylphenyl)-1,3-benzoxazole
CID 82231763
2-(4-hydroxyphenyl)-4-methyl-1,3-benzoxazol-6-ol
CID 135830958
2-(4-chlorophenyl)-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid
CID 174624986
5-chloro-4,6-dimethyl-2-(4-methylphenyl)-1,3-benzoxazole
CID 94979329
(4-chlorophenyl)-(2-phenyl-1,3-benzoxazol-6-yl)methanone
CID 142481869
2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 67331843
2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 82890846
2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one
CID 12846987
2-(4-chlorophenyl)-6-methyl-1,3-benzoxazole
CID 4154393
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid (CID 172815570) is 2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid is Cc1cc(C(=O)O)cc2oc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is STLLYLTWRWETCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3/c1-8-6-10(15(18)19)7-12-13(8)17-14(20-12)9-2-4-11(16)5-3-9/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid?
2-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-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-(4-chlorophenyl)-4-methyl-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 172815570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).