6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one

C16H20ClNO4 — CID 82162474

IUPAC6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2ccc(C(=O)CCl)cc2N(CCO)C1=O
InChIInChI=1S/C16H20ClNO4/c1-3-16(4-2)15(21)18(7-8-19)12-9-11(13(20)10-17)5-6-14(12)22-16/h5-6,9,19H,3-4,7-8,10H2,1-2H3
InChIKeyAKJLVDKALBHJRB-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.38
Rot. Bonds6

About 6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one

6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one (PubChem CID 82162474) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
PubChem CID82162474
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2ccc(C(=O)CCl)cc2N(CCO)C1=O
InChIInChI=1S/C16H20ClNO4/c1-3-16(4-2)15(21)18(7-8-19)12-9-11(13(20)10-17)5-6-14(12)22-16/h5-6,9,19H,3-4,7-8,10H2,1-2H3
InChIKeyAKJLVDKALBHJRB-UHFFFAOYSA-N
XLogP2.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-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

2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162170
6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 28815822
4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816147
6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 28816091
4-[2-(dimethylamino)ethyl]-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82162341
2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 82162315
2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone
CID 82340320
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444
4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026275
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 94777298
6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82019437

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one (CID 82162474) is 6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one is CCC1(CC)Oc2ccc(C(=O)CCl)cc2N(CCO)C1=O.
What is the InChIKey of 6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is AKJLVDKALBHJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-3-16(4-2)15(21)18(7-8-19)12-9-11(13(20)10-17)5-6-14(12)22-16/h5-6,9,19H,3-4,7-8,10H2,1-2H3.
What are the key properties of 6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 325.79 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82162474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).