4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene

C30H39F3O2 — CID 143909092

IUPAC4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene
SMILESC=C(/C=C(\F)C(=C)OC)/C=C/C1CCC(c2ccc(C3CCC(O)CC3)c(F)c2F)CC1.C=CC
InChIInChI=1S/C27H33F3O2.C3H6/c1-17(16-25(28)18(2)32-3)4-5-19-6-8-20(9-7-19)23-14-15-24(27(30)26(23)29)21-10-12-22(31)13-11-21;1-3-2/h4-5,14-16,19-22,31H,1-2,6-13H2,3H3;3H,1H2,2H3/b5-4+,25-16+;
InChIKeyLIESHJLYONHBIN-WCOJQKIXSA-N
MW488.63 g/mol
LogP8.58
Rot. Bonds7

About 4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene

4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene (PubChem CID 143909092) has the molecular formula C30H39F3O2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene.

Molecular Properties

Compound Name4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene
PubChem CID143909092
Molecular FormulaC30H39F3O2
Molecular Weight488.63 g/mol
Exact Mass488.29
IUPAC Name4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene
SMILESC=C(/C=C(\F)C(=C)OC)/C=C/C1CCC(c2ccc(C3CCC(O)CC3)c(F)c2F)CC1.C=CC
InChIInChI=1S/C27H33F3O2.C3H6/c1-17(16-25(28)18(2)32-3)4-5-19-6-8-20(9-7-19)23-14-15-24(27(30)26(23)29)21-10-12-22(31)13-11-21;1-3-2/h4-5,14-16,19-22,31H,1-2,6-13H2,3H3;3H,1H2,2H3/b5-4+,25-16+;
InChIKeyLIESHJLYONHBIN-WCOJQKIXSA-N
XLogP8.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 58.58
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'}

Analyze 4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene with MolForge

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Related Compounds

4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol
CID 143909461
4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene
CID 143909276
4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol
CID 143909118
4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene
CID 143909423
but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol
CID 143909075
2,3-difluoro-1-[4-[(3E)-4-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]phenyl]-4-(4-methylcyclohexyl)benzene
CID 143908814
2,3-difluoro-1-[4-[(3E)-4-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylphenyl)benzene
CID 143909360
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene
CID 69087569
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene;methane
CID 158097848
2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene
CID 143909145
4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-ol
CID 58453704
2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methoxyphenyl)benzene
CID 143909353

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene?
The IUPAC name of 4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene (CID 143909092) is 4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene.
What is the SMILES notation for 4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene?
The canonical SMILES for 4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene is C=C(/C=C(\F)C(=C)OC)/C=C/C1CCC(c2ccc(C3CCC(O)CC3)c(F)c2F)CC1.C=CC.
What is the InChIKey of 4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene?
The InChIKey is LIESHJLYONHBIN-WCOJQKIXSA-N. The full InChI is InChI=1S/C27H33F3O2.C3H6/c1-17(16-25(28)18(2)32-3)4-5-19-6-8-20(9-7-19)23-14-15-24(27(30)26(23)29)21-10-12-22(31)13-11-21;1-3-2/h4-5,14-16,19-22,31H,1-2,6-13H2,3H3;3H,1H2,2H3/b5-4+,25-16+;.
What are the key properties of 4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene?
4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene has a molecular weight of 488.63 g/mol, XLogP of 8.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-difluoro-4-[4-[(1E,4E)-5-fluoro-6-methoxy-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]phenyl]cyclohexan-1-ol;prop-1-ene is sourced from PubChem (CID 143909092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).