N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide

C22H17N3O4 — CID 1358748

IUPACN-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O4/c26-21(17-11-13-19(14-12-17)25(28)29)24-20(15-16-7-3-1-4-8-16)22(27)23-18-9-5-2-6-10-18/h1-15H,(H,23,27)(H,24,26)/b20-15+
InChIKeyGVKULQIQPFJBRS-HMMYKYKNSA-N
MW387.40 g/mol
LogP4.00
Rot. Bonds6

About N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide

N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 1358748) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID1358748
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC NameN-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O4/c26-21(17-11-13-19(14-12-17)25(28)29)24-20(15-16-7-3-1-4-8-16)22(27)23-18-9-5-2-6-10-18/h1-15H,(H,23,27)(H,24,26)/b20-15+
InChIKeyGVKULQIQPFJBRS-HMMYKYKNSA-N
XLogP4.00
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665285
N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1336158
N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide
CID 1118828
N-[(Z)-3-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787745
N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188504
N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787738
N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188644
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787734
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497448
N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311643
4-[[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 22188700

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide (CID 1358748) is N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide is O=C(Nc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is GVKULQIQPFJBRS-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-21(17-11-13-19(14-12-17)25(28)29)24-20(15-16-7-3-1-4-8-16)22(27)23-18-9-5-2-6-10-18/h1-15H,(H,23,27)(H,24,26)/b20-15+.
What are the key properties of N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide?
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 387.40 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 1358748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).