[2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate

C21H19N3O8 — CID 55403500

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H19N3O8/c1-13(25)15-5-2-3-6-16(15)22-19(26)12-31-20(27)7-4-10-23-17-9-8-14(24(29)30)11-18(17)32-21(23)28/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,22,26)
InChIKeyAUNRRQVMQHVUOB-UHFFFAOYSA-N
MW441.40 g/mol
LogP2.67
Rot. Bonds9

About [2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate

[2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 55403500) has the molecular formula C21H19N3O8 and a molecular weight of 441.40 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID55403500
Molecular FormulaC21H19N3O8
Molecular Weight441.40 g/mol
Exact Mass441.12
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H19N3O8/c1-13(25)15-5-2-3-6-16(15)22-19(26)12-31-20(27)7-4-10-23-17-9-8-14(24(29)30)11-18(17)32-21(23)28/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,22,26)
InChIKeyAUNRRQVMQHVUOB-UHFFFAOYSA-N
XLogP2.67
TPSA150.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate 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-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55476281
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705619
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 4855282
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55676806
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55476171
2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415549
N-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
CID 27826809
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
(3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 39968781
N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 134044678

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 55403500) is [2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate is CC(=O)c1ccccc1NC(=O)COC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is AUNRRQVMQHVUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O8/c1-13(25)15-5-2-3-6-16(15)22-19(26)12-31-20(27)7-4-10-23-17-9-8-14(24(29)30)11-18(17)32-21(23)28/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,22,26).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
[2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 441.40 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 55403500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).