1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene

C31H29F3O — CID 143909058

IUPAC1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene
SMILESC=C(/C=C/C(=C)C(=C)/C(F)=C/C(=C)OCC)/C=C/c1ccc(-c2ccc(/C=C/C)cc2)c(F)c1F
InChIInChI=1S/C31H29F3O/c1-7-9-25-13-16-26(17-14-25)28-19-18-27(30(33)31(28)34)15-11-21(3)10-12-22(4)24(6)29(32)20-23(5)35-8-2/h7,9-20H,3-6,8H2,1-2H3/b9-7+,12-10-,15-11+,29-20+
InChIKeyNPWFQWISJZEKPU-XNQXJJFKSA-N
MW474.57 g/mol
LogP9.31
Rot. Bonds11

About 1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene

1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene (PubChem CID 143909058) has the molecular formula C31H29F3O and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene.

Molecular Properties

Compound Name1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene
PubChem CID143909058
Molecular FormulaC31H29F3O
Molecular Weight474.57 g/mol
Exact Mass474.22
IUPAC Name1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene
SMILESC=C(/C=C/C(=C)C(=C)/C(F)=C/C(=C)OCC)/C=C/c1ccc(-c2ccc(/C=C/C)cc2)c(F)c1F
InChIInChI=1S/C31H29F3O/c1-7-9-25-13-16-26(17-14-25)28-19-18-27(30(33)31(28)34)15-11-21(3)10-12-22(4)24(6)29(32)20-23(5)35-8-2/h7,9-20H,3-6,8H2,1-2H3/b9-7+,12-10-,15-11+,29-20+
InChIKeyNPWFQWISJZEKPU-XNQXJJFKSA-N
XLogP9.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 59.31
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'}

Analyze 1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene with MolForge

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Related Compounds

1-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-methylbenzene
CID 143875229
1-ethenyl-4-[(4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorobenzene
CID 143875063
4-[(1E,4Z,8Z)-10-ethoxy-8,9-difluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-3-fluorophenol
CID 143875201
2,3-difluoro-1-[(1E,4Z,8E)-9-fluoro-10-methyl-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-4-methylbenzene
CID 143875025
1-(4-ethenylphenyl)-4-[4-[(4E)-6-ethoxy-5-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene
CID 143908999
1-[(E)-2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene
CID 58141764
2,3-difluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-prop-1-enylphenyl)benzene
CID 59547448
1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene
CID 143909097
1-(4-ethenylcyclohexyl)-4-[4-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene
CID 143909126
2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 89124530
1-[4-[2-(2,3-difluoro-4-methylphenyl)ethenyl]phenyl]-2,3-difluoro-4-phenylbenzene
CID 77470910
1-(4-ethenylphenyl)-4-[2-[4-(4-ethoxy-3-fluorophenyl)phenyl]ethenyl]-2,3-difluorobenzene
CID 77470460

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene?
The IUPAC name of 1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene (CID 143909058) is 1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene.
What is the SMILES notation for 1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene?
The canonical SMILES for 1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene is C=C(/C=C/C(=C)C(=C)/C(F)=C/C(=C)OCC)/C=C/c1ccc(-c2ccc(/C=C/C)cc2)c(F)c1F.
What is the InChIKey of 1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene?
The InChIKey is NPWFQWISJZEKPU-XNQXJJFKSA-N. The full InChI is InChI=1S/C31H29F3O/c1-7-9-25-13-16-26(17-14-25)28-19-18-27(30(33)31(28)34)15-11-21(3)10-12-22(4)24(6)29(32)20-23(5)35-8-2/h7,9-20H,3-6,8H2,1-2H3/b9-7+,12-10-,15-11+,29-20+.
What are the key properties of 1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene?
1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene has a molecular weight of 474.57 g/mol, XLogP of 9.31, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]benzene is sourced from PubChem (CID 143909058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).