1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone

C15H10ClNO2 — CID 2765342

IUPAC1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C15H10ClNO2/c1-9(18)11-4-7-14-13(8-11)15(19-17-14)10-2-5-12(16)6-3-10/h2-8H,1H3
InChIKeyDCNWZMWERMSHRB-UHFFFAOYSA-N
MW271.70 g/mol
LogP4.35
Rot. Bonds2

About 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone

1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone (PubChem CID 2765342) has the molecular formula C15H10ClNO2 and a molecular weight of 271.70 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone
PubChem CID2765342
Molecular FormulaC15H10ClNO2
Molecular Weight271.70 g/mol
Exact Mass271.04
IUPAC Name1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C15H10ClNO2/c1-9(18)11-4-7-14-13(8-11)15(19-17-14)10-2-5-12(16)6-3-10/h2-8H,1H3
InChIKeyDCNWZMWERMSHRB-UHFFFAOYSA-N
XLogP4.35
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,1-Benzisoxazole, 5-chloro-3-phenyl-
CID 347291
3-Phenyl-benzo[c]isoxazole-5-carboxylic acid
CID 644438
3-Phenyl-2,1-benzoxazole-5-carbaldehyde
CID 738010
3-(p-Chlorophenyl)-5-phenylisoxazole
CID 279128
3-(3,5-Dimethylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 168294215
(2E)-3-(3-phenylbenzo[c]isoxazol-5-yl)prop-2-enoic acid
CID 2517760
1-[3-(4-Methylphenyl)-2,1-benzisoxazol-5-yl]-1-ethanone
CID 3569182
(4E)-4-(5-chloro-1H-2,1-benzoxazol-3-ylidene)-2-methylcyclohexa-2,5-dien-1-one
CID 4963862
3-(4-Methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
3-(4-Chlorophenyl)benzo[c]isoxazole-5-carbaldehyde
CID 738011
3-(4-Methylphenyl)-2,1-benzisoxazole-5-carbaldehyde
CID 2764245
1-[3-(4-Fluorophenyl)-2,1-benzisoxazol-5-yl]-1-ethanone
CID 2768915

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone (CID 2765342) is 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone is CC(=O)c1ccc2noc(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone?
The InChIKey is DCNWZMWERMSHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2/c1-9(18)11-4-7-14-13(8-11)15(19-17-14)10-2-5-12(16)6-3-10/h2-8H,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone?
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone has a molecular weight of 271.70 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 2765342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).