1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

C25H28F2O — CID 58731455

IUPAC1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCC1CCC(c2ccc(C#Cc3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C25H28F2O/c1-3-5-18-6-11-20(12-7-18)21-13-8-19(9-14-21)10-15-22-16-17-23(28-4-2)25(27)24(22)26/h8-9,13-14,16-18,20H,3-7,11-12H2,1-2H3
InChIKeyLHHCXPLNJQVGFH-UHFFFAOYSA-N
MW382.49 g/mol
LogP6.84
Rot. Bonds5

About 1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 58731455) has the molecular formula C25H28F2O and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID58731455
Molecular FormulaC25H28F2O
Molecular Weight382.49 g/mol
Exact Mass382.21
IUPAC Name1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCC1CCC(c2ccc(C#Cc3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C25H28F2O/c1-3-5-18-6-11-20(12-7-18)21-13-8-19(9-14-21)10-15-22-16-17-23(28-4-2)25(27)24(22)26/h8-9,13-14,16-18,20H,3-7,11-12H2,1-2H3
InChIKeyLHHCXPLNJQVGFH-UHFFFAOYSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene 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 1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (CID 58731455) is 1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is CCCC1CCC(c2ccc(C#Cc3ccc(OCC)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is LHHCXPLNJQVGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2O/c1-3-5-18-6-11-20(12-7-18)21-13-8-19(9-14-21)10-15-22-16-17-23(28-4-2)25(27)24(22)26/h8-9,13-14,16-18,20H,3-7,11-12H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 382.49 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 58731455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).