6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one

C18H16ClNO4 — CID 66697222

IUPAC6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(Cl)c(CC(=O)c2ccc3c(c2)N(C)C(=O)CO3)c1
InChIInChI=1S/C18H16ClNO4/c1-20-15-8-11(3-6-17(15)24-10-18(20)22)16(21)9-12-7-13(23-2)4-5-14(12)19/h3-8H,9-10H2,1-2H3
InChIKeyYKCSBBCYYBGZFZ-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.13
Rot. Bonds4

About 6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one

6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 66697222) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID66697222
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(Cl)c(CC(=O)c2ccc3c(c2)N(C)C(=O)CO3)c1
InChIInChI=1S/C18H16ClNO4/c1-20-15-8-11(3-6-17(15)24-10-18(20)22)16(21)9-12-7-13(23-2)4-5-14(12)19/h3-8H,9-10H2,1-2H3
InChIKeyYKCSBBCYYBGZFZ-UHFFFAOYSA-N
XLogP3.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one
CID 51042979
6-(4-methoxyphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001096
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
CID 118920596
4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one
CID 82095735
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
N-(3-chloro-4-methylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763897
4-[(2,4-dimethoxyphenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645596
4-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 147148342
6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
CID 136685784

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one (CID 66697222) is 6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one is COc1ccc(Cl)c(CC(=O)c2ccc3c(c2)N(C)C(=O)CO3)c1.
What is the InChIKey of 6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is YKCSBBCYYBGZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-20-15-8-11(3-6-17(15)24-10-18(20)22)16(21)9-12-7-13(23-2)4-5-14(12)19/h3-8H,9-10H2,1-2H3.
What are the key properties of 6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one?
6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 345.78 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 66697222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).