(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

C32H31N3O4 — CID 58202711

IUPAC(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
SMILES[C-]#[N+]/C(=C/C=C/c1ccc2c(c1)CCc1cc(/C=C/C=C(/C#N)OC=O)ccc1N2CCCCCC)C(=O)O
InChIInChI=1S/C32H31N3O4/c1-3-4-5-6-19-35-30-17-13-24(9-7-11-28(22-33)39-23-36)20-26(30)15-16-27-21-25(14-18-31(27)35)10-8-12-29(34-2)32(37)38/h7-14,17-18,20-21,23H,3-6,15-16,19H2,1H3,(H,37,38)/b9-7+,10-8+,28-11-,29-12+
InChIKeyRSSDQWDLTFPAPW-ACNSRZPXSA-N
MW521.62 g/mol
LogP7.00
Rot. Bonds12

About (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

(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 (PubChem CID 58202711) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58202711
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name(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
SMILES[C-]#[N+]/C(=C/C=C/c1ccc2c(c1)CCc1cc(/C=C/C=C(/C#N)OC=O)ccc1N2CCCCCC)C(=O)O
InChIInChI=1S/C32H31N3O4/c1-3-4-5-6-19-35-30-17-13-24(9-7-11-28(22-33)39-23-36)20-26(30)15-16-27-21-25(14-18-31(27)35)10-8-12-29(34-2)32(37)38/h7-14,17-18,20-21,23H,3-6,15-16,19H2,1H3,(H,37,38)/b9-7+,10-8+,28-11-,29-12+
InChIKeyRSSDQWDLTFPAPW-ACNSRZPXSA-N
XLogP7.00
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(=C/C=C/c1ccc2c(c1)CCc1cc(/C=C/C=C(/C#N)OC=O)ccc1N2CCCCCC)C(=O)O.
What is the InChIKey of (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?
The InChIKey is RSSDQWDLTFPAPW-ACNSRZPXSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-3-4-5-6-19-35-30-17-13-24(9-7-11-28(22-33)39-23-36)20-26(30)15-16-27-21-25(14-18-31(27)35)10-8-12-29(34-2)32(37)38/h7-14,17-18,20-21,23H,3-6,15-16,19H2,1H3,(H,37,38)/b9-7+,10-8+,28-11-,29-12+.
What are the key properties of (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?
(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 has a molecular weight of 521.62 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58202711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).