1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone

C35H45F5O3 — CID 58942512

IUPAC1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCCCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(CCc4ccc(C(C)=O)c(O)c4C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C35H45F5O3/c1-3-4-5-6-24-7-12-26(13-8-24)27-15-18-29(19-16-27)35(39,40)43-30-20-10-25(11-21-30)9-14-28-17-22-31(23(2)41)33(42)32(28)34(36,37)38/h10-11,17,20-22,24,26-27,29,42H,3-9,12-16,18-19H2,1-2H3
InChIKeyVCBTWHUAQWUYDX-UHFFFAOYSA-N
MW608.73 g/mol
LogP10.56
Rot. Bonds12

About 1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone

1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58942512) has the molecular formula C35H45F5O3 and a molecular weight of 608.73 g/mol. Its IUPAC name is 1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone
PubChem CID58942512
Molecular FormulaC35H45F5O3
Molecular Weight608.73 g/mol
Exact Mass608.33
IUPAC Name1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCCCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(CCc4ccc(C(C)=O)c(O)c4C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C35H45F5O3/c1-3-4-5-6-24-7-12-26(13-8-24)27-15-18-29(19-16-27)35(39,40)43-30-20-10-25(11-21-30)9-14-28-17-22-31(23(2)41)33(42)32(28)34(36,37)38/h10-11,17,20-22,24,26-27,29,42H,3-9,12-16,18-19H2,1-2H3
InChIKeyVCBTWHUAQWUYDX-UHFFFAOYSA-N
XLogP10.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 67454974
1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane
CID 72734966
1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one
CID 59695826
1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene
CID 20750894
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
CID 161089736
1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
CID 20750903
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 88636319
2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol
CID 121323731

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone (CID 58942512) is 1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone is CCCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(CCc4ccc(C(C)=O)c(O)c4C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is VCBTWHUAQWUYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F5O3/c1-3-4-5-6-24-7-12-26(13-8-24)27-15-18-29(19-16-27)35(39,40)43-30-20-10-25(11-21-30)9-14-28-17-22-31(23(2)41)33(42)32(28)34(36,37)38/h10-11,17,20-22,24,26-27,29,42H,3-9,12-16,18-19H2,1-2H3.
What are the key properties of 1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone?
1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 608.73 g/mol, XLogP of 10.56, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58942512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).