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

C35H37F3O — CID 77345698

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

1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene (PubChem CID 77345698) has the molecular formula C35H37F3O and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
• PubChem CID: 77345698
• Molecular Formula: C35H37F3O
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.28
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
• SMILES: CC=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)cc3F)CC2)CC1
• InChI: InChI=1S/C35H37F3O/c1-3-5-23-6-8-24(9-7-23)25-10-14-27(15-11-25)30-19-18-29(22-32(30)36)26-12-16-28(17-13-26)31-20-21-33(39-4-2)35(38)34(31)37/h3,5,12-14,16-25H,4,6-11,15H2,1-2H3
• InChIKey: PJSZTEZBWGUMJY-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene (CID 77345698) is 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene.

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

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene is CC=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)cc3F)CC2)CC1.

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

The InChIKey is PJSZTEZBWGUMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3O/c1-3-5-23-6-8-24(9-7-23)25-10-14-27(15-11-25)30-19-18-29(22-32(30)36)26-12-16-28(17-13-26)31-20-21-33(39-4-2)35(38)34(31)37/h3,5,12-14,16-25H,4,6-11,15H2,1-2H3.

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

1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene has a molecular weight of 530.67 g/mol, XLogP of 10.40, 7 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-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene is sourced from PubChem (CID 77345698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).