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

C15H11NO3 — CID 17015159

IUPAC3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
SMILESCc1ccc(-c2onc3ccc(C(=O)O)cc23)cc1
InChIInChI=1S/C15H11NO3/c1-9-2-4-10(5-3-9)14-12-8-11(15(17)18)6-7-13(12)16-19-14/h2-8H,1H3,(H,17,18)
InChIKeyHLSBMOWPXCBDEU-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.50
Rot. Bonds2

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

3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid (PubChem CID 17015159) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
PubChem CID17015159
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
SMILESCc1ccc(-c2onc3ccc(C(=O)O)cc23)cc1
InChIInChI=1S/C15H11NO3/c1-9-2-4-10(5-3-9)14-12-8-11(15(17)18)6-7-13(12)16-19-14/h2-8H,1H3,(H,17,18)
InChIKeyHLSBMOWPXCBDEU-UHFFFAOYSA-N
XLogP3.50
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22575651
3-(4-methylphenyl)-N-[2-(4-methylphenyl)ethyl]-2,1-benzoxazole-5-carboxamide
CID 22575642
3-(4-methylphenyl)-N-(2-phenylpropyl)-2,1-benzoxazole-5-carboxamide
CID 22575656
6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid
CID 7454997
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 38861430
N-(3-methylphenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465233
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide
CID 46350545
N-(4-methyl-2-pyridinyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 24538064
azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
N-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide
CID 41111162
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503374
N-cyclopropyl-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9210227

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid?
The IUPAC name of 3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid (CID 17015159) is 3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid is Cc1ccc(-c2onc3ccc(C(=O)O)cc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid?
The InChIKey is HLSBMOWPXCBDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-9-2-4-10(5-3-9)14-12-8-11(15(17)18)6-7-13(12)16-19-14/h2-8H,1H3,(H,17,18).
What are the key properties of 3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid?
3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 17015159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).