1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide

C34H28N4O4 — CID 123970431

IUPAC1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1cccc(NC(=O)c2ccc(C(=O)Nc3ccccc3)cc2)c1)C1=CCC(C(=O)Nc2ccccc2)C=C1
InChIInChI=1S/C34H28N4O4/c39-31(35-27-8-3-1-4-9-27)23-14-18-25(19-15-23)33(41)37-29-12-7-13-30(22-29)38-34(42)26-20-16-24(17-21-26)32(40)36-28-10-5-2-6-11-28/h1-16,18-22,24H,17H2,(H,35,39)(H,36,40)(H,37,41)(H,38,42)
InChIKeyFCPBVUPQEYEIKG-UHFFFAOYSA-N
MW556.62 g/mol
LogP6.27
Rot. Bonds8

About 1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide

1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide (PubChem CID 123970431) has the molecular formula C34H28N4O4 and a molecular weight of 556.62 g/mol. Its IUPAC name is 1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide
PubChem CID123970431
Molecular FormulaC34H28N4O4
Molecular Weight556.62 g/mol
Exact Mass556.21
IUPAC Name1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1cccc(NC(=O)c2ccc(C(=O)Nc3ccccc3)cc2)c1)C1=CCC(C(=O)Nc2ccccc2)C=C1
InChIInChI=1S/C34H28N4O4/c39-31(35-27-8-3-1-4-9-27)23-14-18-25(19-15-23)33(41)37-29-12-7-13-30(22-29)38-34(42)26-20-16-24(17-21-26)32(40)36-28-10-5-2-6-11-28/h1-16,18-22,24H,17H2,(H,35,39)(H,36,40)(H,37,41)(H,38,42)
InChIKeyFCPBVUPQEYEIKG-UHFFFAOYSA-N
XLogP6.27
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

molecular hydrogen;N-phenylbenzamide
CID 145238042
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4-[(2-hydroxycyclopentanecarbonyl)amino]-N-phenylbenzamide
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4-[4-(naphthalen-2-ylcarbamoyl)phenyl]-N-phenylbenzamide
CID 170421564
N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide
CID 3089248
(2S,4S)-N-(3-benzamidophenyl)-2-methylpiperidine-4-carboxamide
CID 120620603
5-oxo-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17153747

Frequently Asked Questions

What is the IUPAC name of 1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide (CID 123970431) is 1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide is O=C(Nc1cccc(NC(=O)c2ccc(C(=O)Nc3ccccc3)cc2)c1)C1=CCC(C(=O)Nc2ccccc2)C=C1.
What is the InChIKey of 1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is FCPBVUPQEYEIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O4/c39-31(35-27-8-3-1-4-9-27)23-14-18-25(19-15-23)33(41)37-29-12-7-13-30(22-29)38-34(42)26-20-16-24(17-21-26)32(40)36-28-10-5-2-6-11-28/h1-16,18-22,24H,17H2,(H,35,39)(H,36,40)(H,37,41)(H,38,42).
What are the key properties of 1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide?
1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 556.62 g/mol, XLogP of 6.27, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-phenyl-4-N-[3-[[4-(phenylcarbamoyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 123970431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).