1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene

C27H22F4O2 — CID 143909386

About 1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene

1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene (PubChem CID 143909386) has the molecular formula C27H22F4O2 and a molecular weight of 454.46 g/mol. Its IUPAC name is 1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene.

Molecular Properties

• Compound Name: 1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
• PubChem CID: 143909386
• Molecular Formula: C27H22F4O2
• Molecular Weight: 454.46 g/mol
• Exact Mass: 454.16
• IUPAC Name: 1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
• SMILES: C=C(OC)/C(F)=C(/F)C(=C)OCc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2F)cc1
• InChI: InChI=1S/C27H22F4O2/c1-16-5-9-20(10-6-16)22-13-14-23(27(31)26(22)30)21-11-7-19(8-12-21)15-33-18(3)25(29)24(28)17(2)32-4/h5-14H,2-3,15H2,1,4H3/b25-24-
• InChIKey: GDRDFIKBIMQQHW-IZHYLOQSSA-N
• XLogP: 7.95
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.46
LogP ≤ 5	7.95
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-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?

The IUPAC name of 1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene (CID 143909386) is 1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene.

What is the SMILES notation for 1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?

The canonical SMILES for 1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene is C=C(OC)/C(F)=C(/F)C(=C)OCc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2F)cc1.

What is the InChIKey of 1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?

The InChIKey is GDRDFIKBIMQQHW-IZHYLOQSSA-N. The full InChI is InChI=1S/C27H22F4O2/c1-16-5-9-20(10-6-16)22-13-14-23(27(31)26(22)30)21-11-7-19(8-12-21)15-33-18(3)25(29)24(28)17(2)32-4/h5-14H,2-3,15H2,1,4H3/b25-24-.

What are the key properties of 1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?

1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene has a molecular weight of 454.46 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene is sourced from PubChem (CID 143909386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).