1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide

C38H30N4O4 — CID 175665285

IUPAC1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C38H30N4O4/c43-35(41-33(25-27-13-5-1-6-14-27)37(45)39-31-17-9-3-10-18-31)29-21-23-30(24-22-29)36(44)42-34(26-28-15-7-2-8-16-28)38(46)40-32-19-11-4-12-20-32/h1-26H,(H,39,45)(H,40,46)(H,41,43)(H,42,44)/b33-25+,34-26+
InChIKeyZYPCXGAWGHFNFZ-BCEWYCLDSA-N
MW606.68 g/mol
LogP6.51
Rot. Bonds10

About 1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide (PubChem CID 175665285) has the molecular formula C38H30N4O4 and a molecular weight of 606.68 g/mol. Its IUPAC name is 1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
PubChem CID175665285
Molecular FormulaC38H30N4O4
Molecular Weight606.68 g/mol
Exact Mass606.23
IUPAC Name1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C38H30N4O4/c43-35(41-33(25-27-13-5-1-6-14-27)37(45)39-31-17-9-3-10-18-31)29-21-23-30(24-22-29)36(44)42-34(26-28-15-7-2-8-16-28)38(46)40-32-19-11-4-12-20-32/h1-26H,(H,39,45)(H,40,46)(H,41,43)(H,42,44)/b33-25+,34-26+
InChIKeyZYPCXGAWGHFNFZ-BCEWYCLDSA-N
XLogP6.51
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide with MolForge

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Related Compounds

4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
N-[(Z)-3-anilino-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831494
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22783738
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 2269702
N-[(Z)-3-(4-chloroanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831594
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2888800

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide (CID 175665285) is 1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide is O=C(Nc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide?
The InChIKey is ZYPCXGAWGHFNFZ-BCEWYCLDSA-N. The full InChI is InChI=1S/C38H30N4O4/c43-35(41-33(25-27-13-5-1-6-14-27)37(45)39-31-17-9-3-10-18-31)29-21-23-30(24-22-29)36(44)42-34(26-28-15-7-2-8-16-28)38(46)40-32-19-11-4-12-20-32/h1-26H,(H,39,45)(H,40,46)(H,41,43)(H,42,44)/b33-25+,34-26+.
What are the key properties of 1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 606.68 g/mol, XLogP of 6.51, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 175665285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).