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

C33H37F3O — CID 59609819

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

1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene (PubChem CID 59609819) has the molecular formula C33H37F3O and a molecular weight of 506.65 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene
• PubChem CID: 59609819
• Molecular Formula: C33H37F3O
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.28
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene
• SMILES: CCCCCCCC1CC=C(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2)CC1
• InChI: InChI=1S/C33H37F3O/c1-3-5-6-7-8-9-23-10-12-24(13-11-23)27-18-19-28(30(34)22-27)25-14-16-26(17-15-25)29-20-21-31(37-4-2)33(36)32(29)35/h12,14-23H,3-11,13H2,1-2H3
• InChIKey: RMFUUYIPMULDTO-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	10.38
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-heptylcyclohexen-1-yl)phenyl]phenyl]benzene?

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene (CID 59609819) is 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene.

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

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene is CCCCCCCC1CC=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-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene?

The InChIKey is RMFUUYIPMULDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3O/c1-3-5-6-7-8-9-23-10-12-24(13-11-23)27-18-19-28(30(34)22-27)25-14-16-26(17-15-25)29-20-21-31(37-4-2)33(36)32(29)35/h12,14-23H,3-11,13H2,1-2H3.

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

1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene has a molecular weight of 506.65 g/mol, XLogP of 10.38, 11 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-heptylcyclohexen-1-yl)phenyl]phenyl]benzene is sourced from PubChem (CID 59609819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).