N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C26H23N3O7 — CID 1355621

IUPACN-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C26H23N3O7/c1-16(30)18-10-7-11-20(12-18)27-26(32)21(28-25(31)17-8-5-4-6-9-17)13-19-14-23(35-2)24(36-3)15-22(19)29(33)34/h4-15H,1-3H3,(H,27,32)(H,28,31)
InChIKeyXXSPABGYXHTGIZ-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.22
Rot. Bonds9

About N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1355621) has the molecular formula C26H23N3O7 and a molecular weight of 489.48 g/mol. Its IUPAC name is N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1355621
Molecular FormulaC26H23N3O7
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC NameN-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C26H23N3O7/c1-16(30)18-10-7-11-20(12-18)27-26(32)21(28-25(31)17-8-5-4-6-9-17)13-19-14-23(35-2)24(36-3)15-22(19)29(33)34/h4-15H,1-3H3,(H,27,32)(H,28,31)
InChIKeyXXSPABGYXHTGIZ-UHFFFAOYSA-N
XLogP4.22
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 3795034
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 91969772
N-[(Z)-3-(3-bromoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2056331
N-[(Z)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301649
[(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 51062830
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
N-[(Z)-3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2262889
N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314195
[4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380454
N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314114
N-[(E)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306207

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 1355621) is N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XXSPABGYXHTGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O7/c1-16(30)18-10-7-11-20(12-18)27-26(32)21(28-25(31)17-8-5-4-6-9-17)13-19-14-23(35-2)24(36-3)15-22(19)29(33)34/h4-15H,1-3H3,(H,27,32)(H,28,31).
What are the key properties of N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 489.48 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1355621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).