(1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol

C28H37F3O — CID 90437115

IUPAC(1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol
SMILESC[C@H]1CCC([C@@H](O)CCC2CCC([C@H]3CC=C([C@@H]4C=CC=CC4)C(F)=C3F)CC2)C=C1F
InChIInChI=1S/C28H37F3O/c1-18-7-11-22(17-25(18)29)26(32)16-10-19-8-12-21(13-9-19)24-15-14-23(27(30)28(24)31)20-5-3-2-4-6-20/h2-5,14,17-22,24,26,32H,6-13,15-16H2,1H3/t18-,19?,20+,21?,22?,24+,26-/m0/s1
InChIKeyQGCYGZVFZVZCDF-WIDZRUODSA-N
MW446.60 g/mol
LogP8.06
Rot. Bonds6

About (1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol

(1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol (PubChem CID 90437115) has the molecular formula C28H37F3O and a molecular weight of 446.60 g/mol. Its IUPAC name is (1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol
PubChem CID90437115
Molecular FormulaC28H37F3O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name(1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol
SMILESC[C@H]1CCC([C@@H](O)CCC2CCC([C@H]3CC=C([C@@H]4C=CC=CC4)C(F)=C3F)CC2)C=C1F
InChIInChI=1S/C28H37F3O/c1-18-7-11-22(17-25(18)29)26(32)16-10-19-8-12-21(13-9-19)24-15-14-23(27(30)28(24)31)20-5-3-2-4-6-20/h2-5,14,17-22,24,26,32H,6-13,15-16H2,1H3/t18-,19?,20+,21?,22?,24+,26-/m0/s1
InChIKeyQGCYGZVFZVZCDF-WIDZRUODSA-N
XLogP8.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol?
The IUPAC name of (1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol (CID 90437115) is (1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol.
What is the SMILES notation for (1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol?
The canonical SMILES for (1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol is C[C@H]1CCC([C@@H](O)CCC2CCC([C@H]3CC=C([C@@H]4C=CC=CC4)C(F)=C3F)CC2)C=C1F.
What is the InChIKey of (1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol?
The InChIKey is QGCYGZVFZVZCDF-WIDZRUODSA-N. The full InChI is InChI=1S/C28H37F3O/c1-18-7-11-22(17-25(18)29)26(32)16-10-19-8-12-21(13-9-19)24-15-14-23(27(30)28(24)31)20-5-3-2-4-6-20/h2-5,14,17-22,24,26,32H,6-13,15-16H2,1H3/t18-,19?,20+,21?,22?,24+,26-/m0/s1.
What are the key properties of (1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol?
(1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol has a molecular weight of 446.60 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[4-[(1R)-4-[(1S)-cyclohexa-2,4-dien-1-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]cyclohexyl]-1-[(4S)-3-fluoro-4-methylcyclohex-2-en-1-yl]propan-1-ol is sourced from PubChem (CID 90437115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).