1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene

C29H26F4O2 — CID 143909216

About 1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene

1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene (PubChem CID 143909216) has the molecular formula C29H26F4O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene.

Molecular Properties

• Compound Name: 1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
• PubChem CID: 143909216
• Molecular Formula: C29H26F4O2
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.19
• IUPAC Name: 1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
• SMILES: C=C(CCc1ccc(-c2ccc(-c3ccc(OC)cc3)c(F)c2F)cc1)/C(F)=C(/F)C(=C)OCC
• InChI: InChI=1S/C29H26F4O2/c1-5-35-19(3)27(31)26(30)18(2)6-7-20-8-10-21(11-9-20)24-16-17-25(29(33)28(24)32)22-12-14-23(34-4)15-13-22/h8-17H,2-3,5-7H2,1,4H3/b27-26-
• InChIKey: PHPKVKHVOMTLQE-RQZHXJHFSA-N
• XLogP: 8.50
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
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 1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?

The IUPAC name of 1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene (CID 143909216) is 1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene.

What is the SMILES notation for 1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?

The canonical SMILES for 1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene is C=C(CCc1ccc(-c2ccc(-c3ccc(OC)cc3)c(F)c2F)cc1)/C(F)=C(/F)C(=C)OCC.

What is the InChIKey of 1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?

The InChIKey is PHPKVKHVOMTLQE-RQZHXJHFSA-N. The full InChI is InChI=1S/C29H26F4O2/c1-5-35-19(3)27(31)26(30)18(2)6-7-20-8-10-21(11-9-20)24-16-17-25(29(33)28(24)32)22-12-14-23(34-4)15-13-22/h8-17H,2-3,5-7H2,1,4H3/b27-26-.

What are the key properties of 1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?

1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene has a molecular weight of 482.52 g/mol, XLogP of 8.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene is sourced from PubChem (CID 143909216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).