N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide

C28H27N3O5 — CID 1328040

IUPACN-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
SMILESCC(=O)c1ccc(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H27N3O5/c1-18(32)20-10-14-23(15-11-20)29-27(34)25(17-19-6-5-7-24(16-19)31(35)36)30-26(33)21-8-12-22(13-9-21)28(2,3)4/h5-17H,1-4H3,(H,29,34)(H,30,33)
InChIKeyPWLDVBUVBBPCDZ-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.50
Rot. Bonds7

About N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide

N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide (PubChem CID 1328040) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
PubChem CID1328040
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC NameN-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
SMILESCC(=O)c1ccc(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H27N3O5/c1-18(32)20-10-14-23(15-11-20)29-27(34)25(17-19-6-5-7-24(16-19)31(35)36)30-26(33)21-8-12-22(13-9-21)28(2,3)4/h5-17H,1-4H3,(H,29,34)(H,30,33)
InChIKeyPWLDVBUVBBPCDZ-UHFFFAOYSA-N
XLogP5.50
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide 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

N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 1333211
methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497448
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497178
2-acetamido-N-(3,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926208
4-methoxy-N-[(Z)-3-(methylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2891522
N-(4-acetylphenyl)-N'-(3-nitrophenyl)oxamide
CID 108513258
2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45105629
2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926207
methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497401

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide (CID 1328040) is N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide is CC(=O)c1ccc(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide?
The InChIKey is PWLDVBUVBBPCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-18(32)20-10-14-23(15-11-20)29-27(34)25(17-19-6-5-7-24(16-19)31(35)36)30-26(33)21-8-12-22(13-9-21)28(2,3)4/h5-17H,1-4H3,(H,29,34)(H,30,33).
What are the key properties of N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide?
N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide has a molecular weight of 485.54 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 1328040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).