4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol

C22H23F3O2 — CID 143875123

IUPAC4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol
SMILESC=C(/C=C\C(=C)C(=C)/C=C(\F)C(=C)OCC)CCc1ccc(O)c(F)c1F
InChIInChI=1S/C22H23F3O2/c1-6-27-17(5)19(23)13-16(4)15(3)9-7-14(2)8-10-18-11-12-20(26)22(25)21(18)24/h7,9,11-13,26H,2-6,8,10H2,1H3/b9-7-,19-13+
InChIKeyIRTLHOUJLPMAFF-XEIPBFEBSA-N
MW376.42 g/mol
LogP6.23
Rot. Bonds10

About 4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol

4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol (PubChem CID 143875123) has the molecular formula C22H23F3O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol.

Molecular Properties

Compound Name4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol
PubChem CID143875123
Molecular FormulaC22H23F3O2
Molecular Weight376.42 g/mol
Exact Mass376.17
IUPAC Name4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol
SMILESC=C(/C=C\C(=C)C(=C)/C=C(\F)C(=C)OCC)CCc1ccc(O)c(F)c1F
InChIInChI=1S/C22H23F3O2/c1-6-27-17(5)19(23)13-16(4)15(3)9-7-14(2)8-10-18-11-12-20(26)22(25)21(18)24/h7,9,11-13,26H,2-6,8,10H2,1H3/b9-7-,19-13+
InChIKeyIRTLHOUJLPMAFF-XEIPBFEBSA-N
XLogP6.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine
CID 143908883
1-ethenyl-4-[(4Z,8E)-10-ethoxy-8-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorobenzene
CID 143875063
2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene
CID 145339827
2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane
CID 145339826
4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-2,3-difluorophenol
CID 143875307
2,3-difluoro-4-propylphenol
CID 14495704
1-(4-ethenylphenyl)-4-[4-[(4E)-6-ethoxy-5-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene
CID 143908999
2,3-difluoro-4-hexylphenol
CID 19910978
ethyl 2-deuterio-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoate
CID 141271178
1-ethyl-3-fluoro-2-methyl-4-(3-methylbut-3-enyl)benzene
CID 91881785
4-[(E)-but-2-enyl]-2-methoxy-3-methylphenol
CID 131239495
4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol
CID 143909461

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol?
The IUPAC name of 4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol (CID 143875123) is 4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol.
What is the SMILES notation for 4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol?
The canonical SMILES for 4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol is C=C(/C=C\C(=C)C(=C)/C=C(\F)C(=C)OCC)CCc1ccc(O)c(F)c1F.
What is the InChIKey of 4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol?
The InChIKey is IRTLHOUJLPMAFF-XEIPBFEBSA-N. The full InChI is InChI=1S/C22H23F3O2/c1-6-27-17(5)19(23)13-16(4)15(3)9-7-14(2)8-10-18-11-12-20(26)22(25)21(18)24/h7,9,11-13,26H,2-6,8,10H2,1H3/b9-7-,19-13+.
What are the key properties of 4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol?
4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol has a molecular weight of 376.42 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z,8E)-10-ethoxy-9-fluoro-3,6,7-trimethylideneundeca-4,8,10-trienyl]-2,3-difluorophenol is sourced from PubChem (CID 143875123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).