2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene

C28H25F3O — CID 143908995

IUPAC2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene
SMILESC=C(/C=C/C(=C)C(=C)/C(F)=C/C(=C)OC)/C=C/c1ccc(-c2ccc(C)cc2)c(F)c1F
InChIInChI=1S/C28H25F3O/c1-18(7-11-20(3)22(5)26(29)17-21(4)32-6)10-14-24-15-16-25(28(31)27(24)30)23-12-8-19(2)9-13-23/h7-17H,1,3-5H2,2,6H3/b11-7-,14-10+,26-17+
InChIKeyAZSSEHPSMVVNHZ-QAGRCPMKSA-N
MW434.50 g/mol
LogP8.19
Rot. Bonds9

About 2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene

2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene (PubChem CID 143908995) has the molecular formula C28H25F3O and a molecular weight of 434.50 g/mol. Its IUPAC name is 2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene
PubChem CID143908995
Molecular FormulaC28H25F3O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Name2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene
SMILESC=C(/C=C/C(=C)C(=C)/C(F)=C/C(=C)OC)/C=C/c1ccc(-c2ccc(C)cc2)c(F)c1F
InChIInChI=1S/C28H25F3O/c1-18(7-11-20(3)22(5)26(29)17-21(4)32-6)10-14-24-15-16-25(28(31)27(24)30)23-12-8-19(2)9-13-23/h7-17H,1,3-5H2,2,6H3/b11-7-,14-10+,26-17+
InChIKeyAZSSEHPSMVVNHZ-QAGRCPMKSA-N
XLogP8.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,3-Difluoro-4'-pentyl-4-propyl-1,1'-biphenyl
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5dFMeB
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1-Fluoro-4-[1-(4-fluorophenyl)-1-methoxypropyl]benzene
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[3-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-1-phenylprop-1-enyl]benzene
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1-[2-Methoxy-1-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 85831742

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene?
The IUPAC name of 2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene (CID 143908995) is 2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene is C=C(/C=C/C(=C)C(=C)/C(F)=C/C(=C)OC)/C=C/c1ccc(-c2ccc(C)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene?
The InChIKey is AZSSEHPSMVVNHZ-QAGRCPMKSA-N. The full InChI is InChI=1S/C28H25F3O/c1-18(7-11-20(3)22(5)26(29)17-21(4)32-6)10-14-24-15-16-25(28(31)27(24)30)23-12-8-19(2)9-13-23/h7-17H,1,3-5H2,2,6H3/b11-7-,14-10+,26-17+.
What are the key properties of 2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene?
2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene has a molecular weight of 434.50 g/mol, XLogP of 8.19, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[(1E,4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-(4-methylphenyl)benzene is sourced from PubChem (CID 143908995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).