1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one

C28H40F2O2 — CID 58942534

IUPAC1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one
SMILESC/C=C/CCC1CCC(C2CCC(c3ccc(C(=O)CCC)c(O)c3C(F)F)CC2)CC1
InChIInChI=1S/C28H40F2O2/c1-3-5-6-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)23-17-18-24(25(31)7-4-2)27(32)26(23)28(29)30/h3,5,17-22,28,32H,4,6-16H2,1-2H3/b5-3+
InChIKeyLAUACDDFBZUSCF-HWKANZROSA-N
MW446.62 g/mol
LogP8.75
Rot. Bonds9

About 1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one

1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one (PubChem CID 58942534) has the molecular formula C28H40F2O2 and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one
PubChem CID58942534
Molecular FormulaC28H40F2O2
Molecular Weight446.62 g/mol
Exact Mass446.30
IUPAC Name1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one
SMILESC/C=C/CCC1CCC(C2CCC(c3ccc(C(=O)CCC)c(O)c3C(F)F)CC2)CC1
InChIInChI=1S/C28H40F2O2/c1-3-5-6-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)23-17-18-24(25(31)7-4-2)27(32)26(23)28(29)30/h3,5,17-22,28,32H,4,6-16H2,1-2H3/b5-3+
InChIKeyLAUACDDFBZUSCF-HWKANZROSA-N
XLogP8.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one with MolForge

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Related Compounds

1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118287285
1-[3-fluoro-2-hydroxy-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]propan-1-one
CID 58942520
2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane
CID 89046705
1-[2-hydroxy-4-(4-propylcyclohexyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 58942432
1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 77345546
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane
CID 58021362
1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene
CID 54434851
1-methoxy-2,3-dimethyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 59288378
1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331721
1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118283767
bis(1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2,3,4-trimethylbenzene);bis(1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3,4-trimethylbenzene);molecular hydrogen;1,2,3-trimethyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;bis(1,2,3-trimethyl-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene);bis(1,2,3-trimethyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene)
CID 159942432
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
CID 77345564

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one?
The IUPAC name of 1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one (CID 58942534) is 1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one is C/C=C/CCC1CCC(C2CCC(c3ccc(C(=O)CCC)c(O)c3C(F)F)CC2)CC1.
What is the InChIKey of 1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one?
The InChIKey is LAUACDDFBZUSCF-HWKANZROSA-N. The full InChI is InChI=1S/C28H40F2O2/c1-3-5-6-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)23-17-18-24(25(31)7-4-2)27(32)26(23)28(29)30/h3,5,17-22,28,32H,4,6-16H2,1-2H3/b5-3+.
What are the key properties of 1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one?
1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one has a molecular weight of 446.62 g/mol, XLogP of 8.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-2-hydroxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]butan-1-one is sourced from PubChem (CID 58942534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).