1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene

C39H47F3O — CID 67738953

About 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene

1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene (PubChem CID 67738953) has the molecular formula C39H47F3O and a molecular weight of 588.80 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
• PubChem CID: 67738953
• Molecular Formula: C39H47F3O
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.36
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
• SMILES: CCCCCCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C39H47F3O/c1-3-5-6-7-8-9-27-10-12-28(13-11-27)29-14-16-30(17-15-29)33-22-23-34(36(40)26-33)31-18-20-32(21-19-31)35-24-25-37(43-4-2)39(42)38(35)41/h16,18-29H,3-15,17H2,1-2H3
• InChIKey: XITSEHPKZVHYOJ-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.80
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene (CID 67738953) is 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene.

What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene is CCCCCCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)c(F)c3)CC2)CC1.

What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?

The InChIKey is XITSEHPKZVHYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F3O/c1-3-5-6-7-8-9-27-10-12-28(13-11-27)29-14-16-30(17-15-29)33-22-23-34(36(40)26-33)31-18-20-32(21-19-31)35-24-25-37(43-4-2)39(42)38(35)41/h16,18-29H,3-15,17H2,1-2H3.

What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?

1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene has a molecular weight of 588.80 g/mol, XLogP of 12.19, 12 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-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene is sourced from PubChem (CID 67738953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).