2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one

C20H25NO2 — CID 135441963

IUPAC2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/C1CCCCCC1
InChIInChI=1S/C20H25NO2/c22-19-12-16(15-8-4-3-5-9-15)13-20(23)18(19)14-21-17-10-6-1-2-7-11-17/h3-5,8-9,14,16-17,22H,1-2,6-7,10-13H2/b21-14+
InChIKeyGSJNASKZCGWTQU-KGENOOAVSA-N
MW311.42 g/mol
LogP4.74
Rot. Bonds3

About 2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135441963) has the molecular formula C20H25NO2 and a molecular weight of 311.42 g/mol. Its IUPAC name is 2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135441963
Molecular FormulaC20H25NO2
Molecular Weight311.42 g/mol
Exact Mass311.19
IUPAC Name2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/C1CCCCCC1
InChIInChI=1S/C20H25NO2/c22-19-12-16(15-8-4-3-5-9-15)13-20(23)18(19)14-21-17-10-6-1-2-7-11-17/h3-5,8-9,14,16-17,22H,1-2,6-7,10-13H2/b21-14+
InChIKeyGSJNASKZCGWTQU-KGENOOAVSA-N
XLogP4.74
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one 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 2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135441963) is 2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C=N/C1CCCCCC1.
What is the InChIKey of 2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is GSJNASKZCGWTQU-KGENOOAVSA-N. The full InChI is InChI=1S/C20H25NO2/c22-19-12-16(15-8-4-3-5-9-15)13-20(23)18(19)14-21-17-10-6-1-2-7-11-17/h3-5,8-9,14,16-17,22H,1-2,6-7,10-13H2/b21-14+.
What are the key properties of 2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 311.42 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135441963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).