2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid

C14H8ClNO3 — CID 59625768

IUPAC2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(-c3ccc(Cl)cc3)oc12
InChIInChI=1S/C14H8ClNO3/c15-9-6-4-8(5-7-9)13-16-11-3-1-2-10(14(17)18)12(11)19-13/h1-7H,(H,17,18)
InChIKeyLHMCEUIMRLAVAQ-UHFFFAOYSA-N
MW273.68 g/mol
LogP3.85
Rot. Bonds2

About 2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid

2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid (PubChem CID 59625768) has the molecular formula C14H8ClNO3 and a molecular weight of 273.68 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
PubChem CID59625768
Molecular FormulaC14H8ClNO3
Molecular Weight273.68 g/mol
Exact Mass273.02
IUPAC Name2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(-c3ccc(Cl)cc3)oc12
InChIInChI=1S/C14H8ClNO3/c15-9-6-4-8(5-7-9)13-16-11-3-1-2-10(14(17)18)12(11)19-13/h1-7H,(H,17,18)
InChIKeyLHMCEUIMRLAVAQ-UHFFFAOYSA-N
XLogP3.85
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
CID 107944004
2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid
CID 158103086
2-(3-fluoro-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 81332827
2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 81334050
2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid
CID 81345647
2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
CID 118809335
2-(2-fluoro-3-methylphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 81479408
[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71232161
2-cyano-1,3-benzoxazole-7-carboxylic acid
CID 131011125
2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzoxazole-7-carboxamide
CID 46847384
2-(4-chlorophenyl)-4-oxochromene-8-carboxylic acid;hydrochloride
CID 70487550
2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid
CID 107526450

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid (CID 59625768) is 2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid is O=C(O)c1cccc2nc(-c3ccc(Cl)cc3)oc12.
What is the InChIKey of 2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is LHMCEUIMRLAVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO3/c15-9-6-4-8(5-7-9)13-16-11-3-1-2-10(14(17)18)12(11)19-13/h1-7H,(H,17,18).
What are the key properties of 2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid?
2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 273.68 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 59625768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).