6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one

C16H12ClNO3 — CID 62504770

IUPAC6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)Cc3cccc(Cl)c3)ccc21
InChIInChI=1S/C16H12ClNO3/c1-18-13-6-5-11(9-15(13)21-16(18)20)14(19)8-10-3-2-4-12(17)7-10/h2-7,9H,8H2,1H3
InChIKeyKSCPLEAEVRIFRK-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.21
Rot. Bonds3

About 6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one

6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62504770) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID62504770
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)Cc3cccc(Cl)c3)ccc21
InChIInChI=1S/C16H12ClNO3/c1-18-13-6-5-11(9-15(13)21-16(18)20)14(19)8-10-3-2-4-12(17)7-10/h2-7,9H,8H2,1H3
InChIKeyKSCPLEAEVRIFRK-UHFFFAOYSA-N
XLogP3.21
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-6-(2-pyrimidin-2-ylacetyl)-1,3-benzoxazol-2-one
CID 116833080
6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743
6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341275
3-methyl-6-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 13038876
3-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]benzamide
CID 110792162
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
CID 116862125
1-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)ethanone
CID 63528907
N-benzyl-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766483
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 15644560
3-methyl-2-oxo-1,3-benzoxazole-6-carbohydrazide
CID 116843326
2-(3-chlorophenyl)-1-(furan-3-yl)ethanone
CID 62505293

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one (CID 62504770) is 6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)Cc3cccc(Cl)c3)ccc21.
What is the InChIKey of 6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is KSCPLEAEVRIFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-18-13-6-5-11(9-15(13)21-16(18)20)14(19)8-10-3-2-4-12(17)7-10/h2-7,9H,8H2,1H3.
What are the key properties of 6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one?
6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 301.73 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chlorophenyl)acetyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62504770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).