(2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid

C30H36N2O2 — CID 90278490

IUPAC(2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
SMILESCCCCCCCCCCN1c2ccccc2CCc2cc(/C=C/C=C(/C#N)C(=O)O)ccc21
InChIInChI=1S/C30H36N2O2/c1-2-3-4-5-6-7-8-11-21-32-28-16-10-9-14-25(28)18-19-26-22-24(17-20-29(26)32)13-12-15-27(23-31)30(33)34/h9-10,12-17,20,22H,2-8,11,18-19,21H2,1H3,(H,33,34)/b13-12+,27-15-
InChIKeyRSWTXQVWDHCZEZ-ZCGFKIFISA-N
MW456.63 g/mol
LogP7.61
Rot. Bonds12

About (2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid

(2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid (PubChem CID 90278490) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is (2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
PubChem CID90278490
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name(2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
SMILESCCCCCCCCCCN1c2ccccc2CCc2cc(/C=C/C=C(/C#N)C(=O)O)ccc21
InChIInChI=1S/C30H36N2O2/c1-2-3-4-5-6-7-8-11-21-32-28-16-10-9-14-25(28)18-19-26-22-24(17-20-29(26)32)13-12-15-27(23-31)30(33)34/h9-10,12-17,20,22H,2-8,11,18-19,21H2,1H3,(H,33,34)/b13-12+,27-15-
InChIKeyRSWTXQVWDHCZEZ-ZCGFKIFISA-N
XLogP7.61
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid (CID 90278490) is (2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid is CCCCCCCCCCN1c2ccccc2CCc2cc(/C=C/C=C(/C#N)C(=O)O)ccc21.
What is the InChIKey of (2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid?
The InChIKey is RSWTXQVWDHCZEZ-ZCGFKIFISA-N. The full InChI is InChI=1S/C30H36N2O2/c1-2-3-4-5-6-7-8-11-21-32-28-16-10-9-14-25(28)18-19-26-22-24(17-20-29(26)32)13-12-15-27(23-31)30(33)34/h9-10,12-17,20,22H,2-8,11,18-19,21H2,1H3,(H,33,34)/b13-12+,27-15-.
What are the key properties of (2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid?
(2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid has a molecular weight of 456.63 g/mol, XLogP of 7.61, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 90278490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).