4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one

C19H18ClNO3 — CID 28816147

IUPAC4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)CCl)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H18ClNO3/c1-19(2)18(23)21(12-13-6-4-3-5-7-13)15-10-14(16(22)11-20)8-9-17(15)24-19/h3-10H,11-12H2,1-2H3
InChIKeyWSRLCMRCXHSTPX-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.81
Rot. Bonds4

About 4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one

4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 28816147) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID28816147
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)CCl)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H18ClNO3/c1-19(2)18(23)21(12-13-6-4-3-5-7-13)15-10-14(16(22)11-20)8-9-17(15)24-19/h3-10H,11-12H2,1-2H3
InChIKeyWSRLCMRCXHSTPX-UHFFFAOYSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-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

4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 1450828
6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 28815822
6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 28816091
6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162474
N-hydroxy-2,2-dimethyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazine-6-carboxamide
CID 126645915
4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide
CID 1442318
2,2-dimethyl-6-(morpholine-4-carbonyl)-4-(2-phenylethyl)-1,4-benzoxazin-3-one
CID 1450878
2,2-dimethyl-4-(2-methylpropyl)-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057888
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1450899
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 1450898
4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3223102
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one (CID 28816147) is 4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(C(=O)CCl)cc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is WSRLCMRCXHSTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-19(2)18(23)21(12-13-6-4-3-5-7-13)15-10-14(16(22)11-20)8-9-17(15)24-19/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 343.81 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 28816147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).