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

C16H13NO3 — CID 2768155

IUPAC1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone
SMILESCOc1ccc(-c2onc3ccc(C(C)=O)cc23)cc1
InChIInChI=1S/C16H13NO3/c1-10(18)12-5-8-15-14(9-12)16(20-17-15)11-3-6-13(19-2)7-4-11/h3-9H,1-2H3
InChIKeyIDCLZCHBTCKTCE-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.71
Rot. Bonds3

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

1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone (PubChem CID 2768155) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone
PubChem CID2768155
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone
SMILESCOc1ccc(-c2onc3ccc(C(C)=O)cc23)cc1
InChIInChI=1S/C16H13NO3/c1-10(18)12-5-8-15-14(9-12)16(20-17-15)11-3-6-13(19-2)7-4-11/h3-9H,1-2H3
InChIKeyIDCLZCHBTCKTCE-UHFFFAOYSA-N
XLogP3.71
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Phenyl-benzo[c]isoxazole-5-carboxylic acid
CID 644438
3-Phenyl-2,1-benzoxazole-5-carbaldehyde
CID 738010
Isoxazole, 5-(4-methoxyphenyl)-3-phenyl-
CID 279122
3-(3,5-Dimethylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 168294215
(2-Amino-2-oxoethyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7502856
5-Chloro-3-(4-methoxyphenyl)-2,1-benzoxazole
CID 347292
5-Bromo-3-(4-methoxyphenyl)-2,1-benzisoxazole
CID 347766
5-(2-Methyl-1,3-dioxolan-2-yl)-3-phenyl-2,1-benzoxazole
CID 649710
1-[3-(4-Methylphenyl)-2,1-benzisoxazol-5-yl]-1-ethanone
CID 3569182
1-[3-(3-Methoxyphenyl)-2,1-benzisoxazol-5-yl]-1-ethanone
CID 3754737
3-(3-Fluorophenyl)-5-(2-methyl-1,3-dioxolan-2-yl)-2,1-benzoxazole
CID 4522027
(1-Amino-1-oxopropan-2-yl) 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 16299694

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone (CID 2768155) is 1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone is COc1ccc(-c2onc3ccc(C(C)=O)cc23)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone?
The InChIKey is IDCLZCHBTCKTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10(18)12-5-8-15-14(9-12)16(20-17-15)11-3-6-13(19-2)7-4-11/h3-9H,1-2H3.
What are the key properties of 1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone?
1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone has a molecular weight of 267.28 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-2,1-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 2768155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).