1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene

C24H31F3O — CID 143875043

IUPAC1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene
SMILESC=Cc1ccc(CCC(C)CCC(C)C(=C)/C(F)=C\C(=C)OCC)c(F)c1F
InChIInChI=1S/C24H31F3O/c1-7-20-13-14-21(24(27)23(20)26)12-10-16(3)9-11-17(4)19(6)22(25)15-18(5)28-8-2/h7,13-17H,1,5-6,8-12H2,2-4H3/b22-15+
InChIKeyXEVGKEVUUSSKHP-PXLXIMEGSA-N
MW392.51 g/mol
LogP7.55
Rot. Bonds12

About 1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene

1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene (PubChem CID 143875043) has the molecular formula C24H31F3O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene
PubChem CID143875043
Molecular FormulaC24H31F3O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene
SMILESC=Cc1ccc(CCC(C)CCC(C)C(=C)/C(F)=C\C(=C)OCC)c(F)c1F
InChIInChI=1S/C24H31F3O/c1-7-20-13-14-21(24(27)23(20)26)12-10-16(3)9-11-17(4)19(6)22(25)15-18(5)28-8-2/h7,13-17H,1,5-6,8-12H2,2-4H3/b22-15+
InChIKeyXEVGKEVUUSSKHP-PXLXIMEGSA-N
XLogP7.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 57.55
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

1-ethenyl-4-[(4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorobenzene
CID 143875063
1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene
CID 143875032
1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methoxybenzene
CID 143875352
2,3-difluoro-4-[(7E)-7-fluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]phenol
CID 143875077
(3Z,13E)-15-ethoxy-3,4,13-trifluoro-8,11-dimethyl-5,12-dimethylidenehexadeca-1,3,13,15-tetraen-6-yn-2-ol
CID 143875382
1-[(7E)-9-ethoxy-8-fluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene
CID 143875234
4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene
CID 143875248
but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol
CID 143909069
1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene
CID 143909067
4-(2,3-difluoro-4-methylphenyl)butan-2-amine
CID 107514336
1-(2,3-difluoro-4-methylphenyl)hexan-3-ol
CID 107514399
(E)-11-fluoro-5,6,9,14,17-pentamethyl-10,13-dimethylidenenonadec-11-en-2-ol
CID 145234988

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene?
The IUPAC name of 1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene (CID 143875043) is 1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene?
The canonical SMILES for 1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene is C=Cc1ccc(CCC(C)CCC(C)C(=C)/C(F)=C\C(=C)OCC)c(F)c1F.
What is the InChIKey of 1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene?
The InChIKey is XEVGKEVUUSSKHP-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H31F3O/c1-7-20-13-14-21(24(27)23(20)26)12-10-16(3)9-11-17(4)19(6)22(25)15-18(5)28-8-2/h7,13-17H,1,5-6,8-12H2,2-4H3/b22-15+.
What are the key properties of 1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene?
1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene has a molecular weight of 392.51 g/mol, XLogP of 7.55, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorobenzene is sourced from PubChem (CID 143875043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).