1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one

C27H33F3O2 — CID 162552470

IUPAC1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one
SMILESCCCC(C)C1CCC(c2ccc(-c3ccc(C(=O)CC)c(O)c3C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H33F3O2/c1-4-6-17(3)18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-23(24(31)5-2)26(32)25(22)27(28,29)30/h11-19,32H,4-10H2,1-3H3
InChIKeyOTPJTIPWBDRQBL-UHFFFAOYSA-N
MW446.55 g/mol
LogP8.38
Rot. Bonds7

About 1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one

1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 162552470) has the molecular formula C27H33F3O2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID162552470
Molecular FormulaC27H33F3O2
Molecular Weight446.55 g/mol
Exact Mass446.24
IUPAC Name1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one
SMILESCCCC(C)C1CCC(c2ccc(-c3ccc(C(=O)CC)c(O)c3C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H33F3O2/c1-4-6-17(3)18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-23(24(31)5-2)26(32)25(22)27(28,29)30/h11-19,32H,4-10H2,1-3H3
InChIKeyOTPJTIPWBDRQBL-UHFFFAOYSA-N
XLogP8.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-hydroxy-4-(4-propylcyclohexyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 58942432
2-fluoro-4-(4-pentan-2-ylcyclohexyl)-1-(trifluoromethyl)benzene
CID 162555914
N-(4-methylphenyl)-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]benzamide
CID 67989976
4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene
CID 162550984
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate
CID 162555838
4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde
CID 162547851
1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one
CID 131991209
1-[4-[[2,6-difluoro-4-[4-[2-(5-pentan-2-yl-1,3-dioxan-2-yl)ethyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-2-hydroxyphenyl]propan-1-one
CID 162552480
1-[2-hydroxy-4-(4-methylcyclohexyl)phenyl]propan-1-one
CID 70870218
1-ethoxy-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-3-(trifluoromethyl)benzene
CID 143115064
1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one
CID 20560873
1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene
CID 154519551

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one (CID 162552470) is 1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one is CCCC(C)C1CCC(c2ccc(-c3ccc(C(=O)CC)c(O)c3C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is OTPJTIPWBDRQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3O2/c1-4-6-17(3)18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-23(24(31)5-2)26(32)25(22)27(28,29)30/h11-19,32H,4-10H2,1-3H3.
What are the key properties of 1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one?
1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 446.55 g/mol, XLogP of 8.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 162552470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).