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

C27H22F4O — CID 143909270

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

1-[4-[[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene (PubChem CID 143909270) has the molecular formula C27H22F4O and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-[4-[[(3Z)-3,4-difluoro-5-methylhexa-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-methylhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
• PubChem CID: 143909270
• Molecular Formula: C27H22F4O
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.16
• IUPAC Name: 1-[4-[[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
• SMILES: C=C(C)/C(F)=C(/F)C(=C)OCc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2F)cc1
• InChI: InChI=1S/C27H22F4O/c1-16(2)24(28)25(29)18(4)32-15-19-7-11-21(12-8-19)23-14-13-22(26(30)27(23)31)20-9-5-17(3)6-10-20/h5-14H,1,4,15H2,2-3H3/b25-24-
• InChIKey: NIAKDJHOBMFQOW-IZHYLOQSSA-N
• XLogP: 8.36
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-methylhexa-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-methylhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene (CID 143909270) is 1-[4-[[(3Z)-3,4-difluoro-5-methylhexa-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-methylhexa-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-methylhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene is C=C(C)/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-methylhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?

The InChIKey is NIAKDJHOBMFQOW-IZHYLOQSSA-N. The full InChI is InChI=1S/C27H22F4O/c1-16(2)24(28)25(29)18(4)32-15-19-7-11-21(12-8-19)23-14-13-22(26(30)27(23)31)20-9-5-17(3)6-10-20/h5-14H,1,4,15H2,2-3H3/b25-24-.

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

1-[4-[[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene has a molecular weight of 438.46 g/mol, XLogP of 8.36, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene is sourced from PubChem (CID 143909270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).