2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide

C17H13Cl3N2O3 — CID 39059327

IUPAC2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
SMILESCc1ccc2c(c1)N(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)CC(=O)O2
InChIInChI=1S/C17H13Cl3N2O3/c1-9-2-3-15-14(4-9)22(8-17(24)25-15)7-16(23)21-13-6-11(19)10(18)5-12(13)20/h2-6H,7-8H2,1H3,(H,21,23)
InChIKeyZDKVBXGFCIAYQL-UHFFFAOYSA-N
MW399.66 g/mol
LogP4.32
Rot. Bonds3

About 2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide

2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 39059327) has the molecular formula C17H13Cl3N2O3 and a molecular weight of 399.66 g/mol. Its IUPAC name is 2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID39059327
Molecular FormulaC17H13Cl3N2O3
Molecular Weight399.66 g/mol
Exact Mass398.00
IUPAC Name2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
SMILESCc1ccc2c(c1)N(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)CC(=O)O2
InChIInChI=1S/C17H13Cl3N2O3/c1-9-2-3-15-14(4-9)22(8-17(24)25-15)7-16(23)21-13-6-11(19)10(18)5-12(13)20/h2-6H,7-8H2,1H3,(H,21,23)
InChIKeyZDKVBXGFCIAYQL-UHFFFAOYSA-N
XLogP4.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.66
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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
N-(2,3-dimethylphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059067
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-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
CID 39059714
N-[4-(diethylamino)-2-methylphenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059166
N-[4-(dimethylamino)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059321
N-(4-tert-butylphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059209
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39060542
N-benzhydryl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39067096
methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059735
N,N-dimethyl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39068928

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide (CID 39059327) is 2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide is Cc1ccc2c(c1)N(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)CC(=O)O2.
What is the InChIKey of 2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is ZDKVBXGFCIAYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O3/c1-9-2-3-15-14(4-9)22(8-17(24)25-15)7-16(23)21-13-6-11(19)10(18)5-12(13)20/h2-6H,7-8H2,1H3,(H,21,23).
What are the key properties of 2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide?
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 399.66 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 39059327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).