1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[(E)-2-(4-propylcyclohexen-1-yl)ethenyl]phenyl]phenyl]benzene

C31H31F3O — CID 67740444

About 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[(E)-2-(4-propylcyclohexen-1-yl)ethenyl]phenyl]phenyl]benzene

1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[(E)-2-(4-propylcyclohexen-1-yl)ethenyl]phenyl]phenyl]benzene (PubChem CID 67740444) has the molecular formula C31H31F3O and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[(E)-2-(4-propylcyclohexen-1-yl)ethenyl]phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[(E)-2-(4-propylcyclohexen-1-yl)ethenyl]phenyl]phenyl]benzene
• PubChem CID: 67740444
• Molecular Formula: C31H31F3O
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.23
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[(E)-2-(4-propylcyclohexen-1-yl)ethenyl]phenyl]phenyl]benzene
• SMILES: CCCC1CC=C(/C=C/c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2)CC1
• InChI: InChI=1S/C31H31F3O/c1-3-5-21-6-8-22(9-7-21)10-11-23-12-17-26(28(32)20-23)24-13-15-25(16-14-24)27-18-19-29(35-4-2)31(34)30(27)33/h8,10-21H,3-7,9H2,1-2H3/b11-10+
• InChIKey: CHEWVGLRIQEMET-ZHACJKMWSA-N
• XLogP: 9.38
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	9.38
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-fluoro-4-[(E)-2-(4-propylcyclohexen-1-yl)ethenyl]phenyl]phenyl]benzene?

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[(E)-2-(4-propylcyclohexen-1-yl)ethenyl]phenyl]phenyl]benzene (CID 67740444) is 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[(E)-2-(4-propylcyclohexen-1-yl)ethenyl]phenyl]phenyl]benzene.

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

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[(E)-2-(4-propylcyclohexen-1-yl)ethenyl]phenyl]phenyl]benzene is CCCC1CC=C(/C=C/c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2)CC1.

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

The InChIKey is CHEWVGLRIQEMET-ZHACJKMWSA-N. The full InChI is InChI=1S/C31H31F3O/c1-3-5-21-6-8-22(9-7-21)10-11-23-12-17-26(28(32)20-23)24-13-15-25(16-14-24)27-18-19-29(35-4-2)31(34)30(27)33/h8,10-21H,3-7,9H2,1-2H3/b11-10+.

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

1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[(E)-2-(4-propylcyclohexen-1-yl)ethenyl]phenyl]phenyl]benzene has a molecular weight of 476.58 g/mol, XLogP of 9.38, 8 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-[(E)-2-(4-propylcyclohexen-1-yl)ethenyl]phenyl]phenyl]benzene is sourced from PubChem (CID 67740444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).