1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene

C30H40F2O — CID 58555455

About 1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene

1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene (PubChem CID 58555455) has the molecular formula C30H40F2O and a molecular weight of 454.65 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene
• PubChem CID: 58555455
• Molecular Formula: C30H40F2O
• Molecular Weight: 454.65 g/mol
• Exact Mass: 454.30
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene
• SMILES: CCCC1CCC(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)cc3)CC2)C1
• InChI: InChI=1S/C30H40F2O/c1-3-5-23-12-17-26(20-23)24-13-8-21(9-14-24)6-7-22-10-15-25(16-11-22)27-18-19-28(33-4-2)30(32)29(27)31/h10-11,15-16,18-19,21,23-24,26H,3-9,12-14,17,20H2,1-2H3
• InChIKey: GZBZNVRZHLTIGV-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.65
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene?

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene (CID 58555455) is 1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene.

What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene?

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene is CCCC1CCC(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)cc3)CC2)C1.

What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene?

The InChIKey is GZBZNVRZHLTIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2O/c1-3-5-23-12-17-26(20-23)24-13-8-21(9-14-24)6-7-22-10-15-25(16-11-22)27-18-19-28(33-4-2)30(32)29(27)31/h10-11,15-16,18-19,21,23-24,26H,3-9,12-14,17,20H2,1-2H3.

What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene?

1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene has a molecular weight of 454.65 g/mol, XLogP of 8.99, 9 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-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene is sourced from PubChem (CID 58555455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).