5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one

C27H42N2O — CID 70349056

IUPAC5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCCCCC1=CC=C(c2ncc(CCCCCCCC)cn2)C(=O)C1
InChIInChI=1S/C27H42N2O/c1-3-5-7-9-11-13-14-16-23-18-19-25(26(30)20-23)27-28-21-24(22-29-27)17-15-12-10-8-6-4-2/h18-19,21-22H,3-17,20H2,1-2H3
InChIKeyBCSLJJZGXXKFSD-UHFFFAOYSA-N
MW410.65 g/mol
LogP7.80
Rot. Bonds16

About 5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one

5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one (PubChem CID 70349056) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is 5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one
PubChem CID70349056
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC Name5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCCCCC1=CC=C(c2ncc(CCCCCCCC)cn2)C(=O)C1
InChIInChI=1S/C27H42N2O/c1-3-5-7-9-11-13-14-16-23-18-19-25(26(30)20-23)27-28-21-24(22-29-27)17-15-12-10-8-6-4-2/h18-19,21-22H,3-17,20H2,1-2H3
InChIKeyBCSLJJZGXXKFSD-UHFFFAOYSA-N
XLogP7.80
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-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 5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one (CID 70349056) is 5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one is CCCCCCCCCC1=CC=C(c2ncc(CCCCCCCC)cn2)C(=O)C1.
What is the InChIKey of 5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is BCSLJJZGXXKFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O/c1-3-5-7-9-11-13-14-16-23-18-19-25(26(30)20-23)27-28-21-24(22-29-27)17-15-12-10-8-6-4-2/h18-19,21-22H,3-17,20H2,1-2H3.
What are the key properties of 5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 410.65 g/mol, XLogP of 7.80, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonyl-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70349056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).