4-[4-[4-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorophenyl]phenol;ethene

C29H26F4O2 — CID 143908701

About 4-[4-[4-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorophenyl]phenol;ethene

4-[4-[4-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorophenyl]phenol;ethene (PubChem CID 143908701) has the molecular formula C29H26F4O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[4-[4-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorophenyl]phenol;ethene.

Molecular Properties

• Compound Name: 4-[4-[4-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorophenyl]phenol;ethene
• PubChem CID: 143908701
• Molecular Formula: C29H26F4O2
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.19
• IUPAC Name: 4-[4-[4-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorophenyl]phenol;ethene
• SMILES: C=C.C=C(CCc1ccc(-c2ccc(-c3ccc(O)cc3)c(F)c2F)cc1)/C(F)=C(/F)C(=C)OC
• InChI: InChI=1S/C27H22F4O2.C2H4/c1-16(24(28)25(29)17(2)33-3)4-5-18-6-8-19(9-7-18)22-14-15-23(27(31)26(22)30)20-10-12-21(32)13-11-20;1-2/h6-15,32H,1-2,4-5H2,3H3;1-2H2/b25-24-
• InChIKey: SQWTZEOZBQZLBQ-BJFQDICYSA-N
• XLogP: 8.61
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	8.61
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorophenyl]phenol;ethene (CID 143908701) is 4-[4-[4-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorophenyl]phenol;ethene.

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

The canonical SMILES for 4-[4-[4-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorophenyl]phenol;ethene is C=C.C=C(CCc1ccc(-c2ccc(-c3ccc(O)cc3)c(F)c2F)cc1)/C(F)=C(/F)C(=C)OC.

What is the InChIKey of 4-[4-[4-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorophenyl]phenol;ethene?

The InChIKey is SQWTZEOZBQZLBQ-BJFQDICYSA-N. The full InChI is InChI=1S/C27H22F4O2.C2H4/c1-16(24(28)25(29)17(2)33-3)4-5-18-6-8-19(9-7-18)22-14-15-23(27(31)26(22)30)20-10-12-21(32)13-11-20;1-2/h6-15,32H,1-2,4-5H2,3H3;1-2H2/b25-24-;.

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

4-[4-[4-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorophenyl]phenol;ethene has a molecular weight of 482.52 g/mol, XLogP of 8.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorophenyl]phenol;ethene is sourced from PubChem (CID 143908701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).