(Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile

C25H40N2O — CID 44604940

IUPAC(Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile
SMILESN#CCCCCCC/C=C\CCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C25H40N2O/c26-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-20-21-25(23-28)27-24/h4,6,20-21,23,27H,1-3,5,7-19H2/b6-4-
InChIKeyRPQFXXPBINOIPJ-XQRVVYSFSA-N
MW384.61 g/mol
LogP7.69
Rot. Bonds19

About (Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile

(Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile (PubChem CID 44604940) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is (Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile.

Molecular Properties

Compound Name(Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile
PubChem CID44604940
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC Name(Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile
SMILESN#CCCCCCC/C=C\CCCCCCCCCCCc1ccc(C=O)[nH]1
InChIInChI=1S/C25H40N2O/c26-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-20-21-25(23-28)27-24/h4,6,20-21,23,27H,1-3,5,7-19H2/b6-4-
InChIKeyRPQFXXPBINOIPJ-XQRVVYSFSA-N
XLogP7.69
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile 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 (Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile?
The IUPAC name of (Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile (CID 44604940) is (Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile.
What is the SMILES notation for (Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile?
The canonical SMILES for (Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile is N#CCCCCCC/C=C\CCCCCCCCCCCc1ccc(C=O)[nH]1.
What is the InChIKey of (Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile?
The InChIKey is RPQFXXPBINOIPJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C25H40N2O/c26-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-20-21-25(23-28)27-24/h4,6,20-21,23,27H,1-3,5,7-19H2/b6-4-.
What are the key properties of (Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile?
(Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile has a molecular weight of 384.61 g/mol, XLogP of 7.69, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-20-(5-formyl-1H-pyrrol-2-yl)icos-8-enenitrile is sourced from PubChem (CID 44604940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).