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

C38H53NO4 — CID 58419428

IUPAC(2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
SMILESCCCCCCCCCCCCCCCCCCN1c2ccccc2CCc2cc(/C=C/C=C(\OC=O)C(=O)O)ccc21
InChIInChI=1S/C38H53NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-39-35-23-18-17-22-33(35)26-27-34-30-32(25-28-36(34)39)21-20-24-37(38(41)42)43-31-40/h17-18,20-25,28,30-31H,2-16,19,26-27,29H2,1H3,(H,41,42)/b21-20+,37-24-
InChIKeyXRTRSYNAVFNHPZ-OHQZOCMGSA-N
MW587.85 g/mol
LogP10.34
Rot. Bonds22

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

(2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid (PubChem CID 58419428) has the molecular formula C38H53NO4 and a molecular weight of 587.85 g/mol. Its IUPAC name is (2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
PubChem CID58419428
Molecular FormulaC38H53NO4
Molecular Weight587.85 g/mol
Exact Mass587.40
IUPAC Name(2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
SMILESCCCCCCCCCCCCCCCCCCN1c2ccccc2CCc2cc(/C=C/C=C(\OC=O)C(=O)O)ccc21
InChIInChI=1S/C38H53NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-39-35-23-18-17-22-33(35)26-27-34-30-32(25-28-36(34)39)21-20-24-37(38(41)42)43-31-40/h17-18,20-25,28,30-31H,2-16,19,26-27,29H2,1H3,(H,41,42)/b21-20+,37-24-
InChIKeyXRTRSYNAVFNHPZ-OHQZOCMGSA-N
XLogP10.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.85
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid (CID 58419428) is (2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid is CCCCCCCCCCCCCCCCCCN1c2ccccc2CCc2cc(/C=C/C=C(\OC=O)C(=O)O)ccc21.
What is the InChIKey of (2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid?
The InChIKey is XRTRSYNAVFNHPZ-OHQZOCMGSA-N. The full InChI is InChI=1S/C38H53NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-39-35-23-18-17-22-33(35)26-27-34-30-32(25-28-36(34)39)21-20-24-37(38(41)42)43-31-40/h17-18,20-25,28,30-31H,2-16,19,26-27,29H2,1H3,(H,41,42)/b21-20+,37-24-.
What are the key properties of (2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid?
(2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid has a molecular weight of 587.85 g/mol, XLogP of 10.34, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 58419428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).