4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol

C28H30F4O2 — CID 143909645

About 4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol

4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol (PubChem CID 143909645) has the molecular formula C28H30F4O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol.

Molecular Properties

• Compound Name: 4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol
• PubChem CID: 143909645
• Molecular Formula: C28H30F4O2
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.22
• IUPAC Name: 4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol
• SMILES: C=C(CCC1CCC(c2ccc(-c3ccc(O)cc3)c(F)c2F)CC1)/C(F)=C(/F)C(=C)OCC
• InChI: InChI=1S/C28H30F4O2/c1-4-34-18(3)26(30)25(29)17(2)5-6-19-7-9-20(10-8-19)23-15-16-24(28(32)27(23)31)21-11-13-22(33)14-12-21/h11-16,19-20,33H,2-10H2,1H3/b26-25-
• InChIKey: SPBDTPXSFNQVHT-QPLCGJKRSA-N
• XLogP: 8.65
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol?

The IUPAC name of 4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol (CID 143909645) is 4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol.

What is the SMILES notation for 4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol?

The canonical SMILES for 4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol is C=C(CCC1CCC(c2ccc(-c3ccc(O)cc3)c(F)c2F)CC1)/C(F)=C(/F)C(=C)OCC.

What is the InChIKey of 4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol?

The InChIKey is SPBDTPXSFNQVHT-QPLCGJKRSA-N. The full InChI is InChI=1S/C28H30F4O2/c1-4-34-18(3)26(30)25(29)17(2)5-6-19-7-9-20(10-8-19)23-15-16-24(28(32)27(23)31)21-11-13-22(33)14-12-21/h11-16,19-20,33H,2-10H2,1H3/b26-25-.

What are the key properties of 4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol?

4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol has a molecular weight of 474.54 g/mol, XLogP of 8.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol is sourced from PubChem (CID 143909645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).