1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol

C31H47F3O3 — CID 88953656

IUPAC1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol
SMILESC/C=C(\C=C(\F)COCCC)OCC1CCC(C(=C/C=C/C2CCC(C(C)O)CC2)/C(F)=C(\C)F)CC1
InChIInChI=1S/C31H47F3O3/c1-5-18-36-21-28(33)19-29(6-2)37-20-25-12-16-27(17-13-25)30(31(34)22(3)32)9-7-8-24-10-14-26(15-11-24)23(4)35/h6-9,19,23-27,35H,5,10-18,20-21H2,1-4H3/b8-7+,28-19+,29-6+,30-9-,31-22-
InChIKeyGUFDHNAXYMDEIN-HLPBRNPHSA-N
MW524.71 g/mol
LogP8.83
Rot. Bonds13

About 1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol

1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol (PubChem CID 88953656) has the molecular formula C31H47F3O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is 1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol.

Molecular Properties

Compound Name1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol
PubChem CID88953656
Molecular FormulaC31H47F3O3
Molecular Weight524.71 g/mol
Exact Mass524.35
IUPAC Name1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol
SMILESC/C=C(\C=C(\F)COCCC)OCC1CCC(C(=C/C=C/C2CCC(C(C)O)CC2)/C(F)=C(\C)F)CC1
InChIInChI=1S/C31H47F3O3/c1-5-18-36-21-28(33)19-29(6-2)37-20-25-12-16-27(17-13-25)30(31(34)22(3)32)9-7-8-24-10-14-26(15-11-24)23(4)35/h6-9,19,23-27,35H,5,10-18,20-21H2,1-4H3/b8-7+,28-19+,29-6+,30-9-,31-22-
InChIKeyGUFDHNAXYMDEIN-HLPBRNPHSA-N
XLogP8.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol?
The IUPAC name of 1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol (CID 88953656) is 1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol.
What is the SMILES notation for 1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol?
The canonical SMILES for 1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol is C/C=C(\C=C(\F)COCCC)OCC1CCC(C(=C/C=C/C2CCC(C(C)O)CC2)/C(F)=C(\C)F)CC1.
What is the InChIKey of 1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol?
The InChIKey is GUFDHNAXYMDEIN-HLPBRNPHSA-N. The full InChI is InChI=1S/C31H47F3O3/c1-5-18-36-21-28(33)19-29(6-2)37-20-25-12-16-27(17-13-25)30(31(34)22(3)32)9-7-8-24-10-14-26(15-11-24)23(4)35/h6-9,19,23-27,35H,5,10-18,20-21H2,1-4H3/b8-7+,28-19+,29-6+,30-9-,31-22-.
What are the key properties of 1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol?
1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol has a molecular weight of 524.71 g/mol, XLogP of 8.83, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol is sourced from PubChem (CID 88953656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).