2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide

C17H15ClN2O3 — CID 39059714

IUPAC2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H15ClN2O3/c1-11-2-5-13(6-3-11)19-16(21)9-20-10-17(22)23-15-7-4-12(18)8-14(15)20/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyKPQGNLGXDCQCRK-UHFFFAOYSA-N
MW330.77 g/mol
LogP3.01
Rot. Bonds3

About 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide (PubChem CID 39059714) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
PubChem CID39059714
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H15ClN2O3/c1-11-2-5-13(6-3-11)19-16(21)9-20-10-17(22)23-15-7-4-12(18)8-14(15)20/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyKPQGNLGXDCQCRK-UHFFFAOYSA-N
XLogP3.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059062
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 39059772
N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059348
N-(4-tert-butylphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059209
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-hydroxyphenyl)acetamide
CID 39059506
N-[4-(dimethylamino)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059321
5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 39059719
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 39059207
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059094
2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059626
N-(4-acetamidophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060264
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39059327

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide (CID 39059714) is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)cc1.
What is the InChIKey of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide?
The InChIKey is KPQGNLGXDCQCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-11-2-5-13(6-3-11)19-16(21)9-20-10-17(22)23-15-7-4-12(18)8-14(15)20/h2-8H,9-10H2,1H3,(H,19,21).
What are the key properties of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide?
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide has a molecular weight of 330.77 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 39059714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).