4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene

C27H25F3O — CID 143773049

About 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene

4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene (PubChem CID 143773049) has the molecular formula C27H25F3O and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene.

Molecular Properties

• Compound Name: 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene
• PubChem CID: 143773049
• Molecular Formula: C27H25F3O
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.19
• IUPAC Name: 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene
• SMILES: C=CC1CC=C(c2ccc(-c3ccc(C4=CC=C(OC)C(F)C4F)cc3)cc2F)CC1
• InChI: InChI=1S/C27H25F3O/c1-3-17-4-6-19(7-5-17)22-13-12-21(16-24(22)28)18-8-10-20(11-9-18)23-14-15-25(31-2)27(30)26(23)29/h3,6,8-17,26-27H,1,4-5,7H2,2H3
• InChIKey: HFXSENXMCGRGEJ-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	7.47
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 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene?

The IUPAC name of 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene (CID 143773049) is 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene.

What is the SMILES notation for 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene?

The canonical SMILES for 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene is C=CC1CC=C(c2ccc(-c3ccc(C4=CC=C(OC)C(F)C4F)cc3)cc2F)CC1.

What is the InChIKey of 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene?

The InChIKey is HFXSENXMCGRGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O/c1-3-17-4-6-19(7-5-17)22-13-12-21(16-24(22)28)18-8-10-20(11-9-18)23-14-15-25(31-2)27(30)26(23)29/h3,6,8-17,26-27H,1,4-5,7H2,2H3.

What are the key properties of 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene?

4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene has a molecular weight of 422.49 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene is sourced from PubChem (CID 143773049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).