(2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid

C32H31N3O4 — CID 149308030

IUPAC(2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid
SMILESCCCCCCN1c2ccc(/C=C/C=C(/C#N)C(=O)O)cc2CCc2cc(/C=C/C=C(/C#N)C(=O)O)ccc21
InChIInChI=1S/C32H31N3O4/c1-2-3-4-5-18-35-29-16-12-23(8-6-10-27(21-33)31(36)37)19-25(29)14-15-26-20-24(13-17-30(26)35)9-7-11-28(22-34)32(38)39/h6-13,16-17,19-20H,2-5,14-15,18H2,1H3,(H,36,37)(H,38,39)/b8-6+,9-7+,27-10-,28-11-
InChIKeyXYBGVTSOFITJCZ-HZQCBJJKSA-N
MW521.62 g/mol
LogP6.60
Rot. Bonds11

About (2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid

(2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid (PubChem CID 149308030) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is (2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid
PubChem CID149308030
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name(2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid
SMILESCCCCCCN1c2ccc(/C=C/C=C(/C#N)C(=O)O)cc2CCc2cc(/C=C/C=C(/C#N)C(=O)O)ccc21
InChIInChI=1S/C32H31N3O4/c1-2-3-4-5-18-35-29-16-12-23(8-6-10-27(21-33)31(36)37)19-25(29)14-15-26-20-24(13-17-30(26)35)9-7-11-28(22-34)32(38)39/h6-13,16-17,19-20H,2-5,14-15,18H2,1H3,(H,36,37)(H,38,39)/b8-6+,9-7+,27-10-,28-11-
InChIKeyXYBGVTSOFITJCZ-HZQCBJJKSA-N
XLogP6.60
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid with MolForge

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Related Compounds

(2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
CID 90278490
2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid
CID 91260674
(2E,4E)-5-[8-[(1E,3Z)-4-cyano-4-formyloxybuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-isocyanopenta-2,4-dienoic acid
CID 58202711
(2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid
CID 143983116
(2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
CID 58419428
5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
CID 54015737
(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
CID 88857612
2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid
CID 123780528
2-cyano-7-methyltrideca-2,4,6-trienoic acid
CID 54526731
[(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate
CID 90278288
1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711273
octyl 2-cyano-5-phenylpenta-2,4-dienoate
CID 72606542

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid (CID 149308030) is (2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid is CCCCCCN1c2ccc(/C=C/C=C(/C#N)C(=O)O)cc2CCc2cc(/C=C/C=C(/C#N)C(=O)O)ccc21.
What is the InChIKey of (2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid?
The InChIKey is XYBGVTSOFITJCZ-HZQCBJJKSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-2-3-4-5-18-35-29-16-12-23(8-6-10-27(21-33)31(36)37)19-25(29)14-15-26-20-24(13-17-30(26)35)9-7-11-28(22-34)32(38)39/h6-13,16-17,19-20H,2-5,14-15,18H2,1H3,(H,36,37)(H,38,39)/b8-6+,9-7+,27-10-,28-11-.
What are the key properties of (2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid?
(2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid has a molecular weight of 521.62 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid is sourced from PubChem (CID 149308030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).