4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol

C22H27F3O2 — CID 143875132

IUPAC4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol
SMILESC=C(OCC)/C(F)=C(/F)C(=C)C(C)CCC(C)/C=C/c1ccc(O)c(F)c1
InChIInChI=1S/C22H27F3O2/c1-6-27-17(5)22(25)21(24)16(4)15(3)9-7-14(2)8-10-18-11-12-20(26)19(23)13-18/h8,10-15,26H,4-7,9H2,1-3H3/b10-8+,22-21-
InChIKeyKBYHZJJSNGAYHF-MOJFTOGDSA-N
MW380.45 g/mol
LogP6.85
Rot. Bonds10

About 4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol

4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol (PubChem CID 143875132) has the molecular formula C22H27F3O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol
PubChem CID143875132
Molecular FormulaC22H27F3O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol
SMILESC=C(OCC)/C(F)=C(/F)C(=C)C(C)CCC(C)/C=C/c1ccc(O)c(F)c1
InChIInChI=1S/C22H27F3O2/c1-6-27-17(5)22(25)21(24)16(4)15(3)9-7-14(2)8-10-18-11-12-20(26)19(23)13-18/h8,10-15,26H,4-7,9H2,1-3H3/b10-8+,22-21-
InChIKeyKBYHZJJSNGAYHF-MOJFTOGDSA-N
XLogP6.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 56.85
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol?
The IUPAC name of 4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol (CID 143875132) is 4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol.
What is the SMILES notation for 4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol?
The canonical SMILES for 4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol is C=C(OCC)/C(F)=C(/F)C(=C)C(C)CCC(C)/C=C/c1ccc(O)c(F)c1.
What is the InChIKey of 4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol?
The InChIKey is KBYHZJJSNGAYHF-MOJFTOGDSA-N. The full InChI is InChI=1S/C22H27F3O2/c1-6-27-17(5)22(25)21(24)16(4)15(3)9-7-14(2)8-10-18-11-12-20(26)19(23)13-18/h8,10-15,26H,4-7,9H2,1-3H3/b10-8+,22-21-.
What are the key properties of 4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol?
4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol has a molecular weight of 380.45 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,8Z)-10-ethoxy-8,9-difluoro-3,6-dimethyl-7-methylideneundeca-1,8,10-trienyl]-2-fluorophenol is sourced from PubChem (CID 143875132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).