4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene

C24H33F3O2 — CID 143875248

IUPAC4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(O)cc1F.C=CC
InChIInChI=1S/C21H27F3O2.C3H6/c1-13(7-9-17-10-11-18(25)12-19(17)22)6-8-14(2)15(3)20(23)21(24)16(4)26-5;1-3-2/h10-14,25H,3-4,6-9H2,1-2,5H3;3H,1H2,2H3/b21-20-;
InChIKeyNJLGQUYYPSMCER-CFRCJOIHSA-N
MW410.52 g/mol
LogP7.58
Rot. Bonds10

About 4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene

4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene (PubChem CID 143875248) has the molecular formula C24H33F3O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene.

Molecular Properties

Compound Name4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene
PubChem CID143875248
Molecular FormulaC24H33F3O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(O)cc1F.C=CC
InChIInChI=1S/C21H27F3O2.C3H6/c1-13(7-9-17-10-11-18(25)12-19(17)22)6-8-14(2)15(3)20(23)21(24)16(4)26-5;1-3-2/h10-14,25H,3-4,6-9H2,1-2,5H3;3H,1H2,2H3/b21-20-;
InChIKeyNJLGQUYYPSMCER-CFRCJOIHSA-N
XLogP7.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene?
The IUPAC name of 4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene (CID 143875248) is 4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene.
What is the SMILES notation for 4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene?
The canonical SMILES for 4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene is C=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(O)cc1F.C=CC.
What is the InChIKey of 4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene?
The InChIKey is NJLGQUYYPSMCER-CFRCJOIHSA-N. The full InChI is InChI=1S/C21H27F3O2.C3H6/c1-13(7-9-17-10-11-18(25)12-19(17)22)6-8-14(2)15(3)20(23)21(24)16(4)26-5;1-3-2/h10-14,25H,3-4,6-9H2,1-2,5H3;3H,1H2,2H3/b21-20-;.
What are the key properties of 4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene?
4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene has a molecular weight of 410.52 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-3-fluorophenol;prop-1-ene is sourced from PubChem (CID 143875248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).