[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate

C39H36F6O4 — CID 58520234

IUPAC[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate
SMILESCOc1ccc(C2(c3ccc(OC(=O)Cc4ccc(C(c5ccc(CC(C)=O)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)CCCCC2)cc1
InChIInChI=1S/C39H36F6O4/c1-26(46)24-27-6-10-31(11-7-27)37(38(40,41)42,39(43,44)45)32-12-8-28(9-13-32)25-35(47)49-34-20-16-30(17-21-34)36(22-4-3-5-23-36)29-14-18-33(48-2)19-15-29/h6-21H,3-5,22-25H2,1-2H3
InChIKeyQACBHUDAKGVVAF-UHFFFAOYSA-N
MW682.70 g/mol
LogP9.64
Rot. Bonds10

About [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate

[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate (PubChem CID 58520234) has the molecular formula C39H36F6O4 and a molecular weight of 682.70 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate.

Molecular Properties

Compound Name[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate
PubChem CID58520234
Molecular FormulaC39H36F6O4
Molecular Weight682.70 g/mol
Exact Mass682.25
IUPAC Name[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate
SMILESCOc1ccc(C2(c3ccc(OC(=O)Cc4ccc(C(c5ccc(CC(C)=O)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)CCCCC2)cc1
InChIInChI=1S/C39H36F6O4/c1-26(46)24-27-6-10-31(11-7-27)37(38(40,41)42,39(43,44)45)32-12-8-28(9-13-32)25-35(47)49-34-20-16-30(17-21-34)36(22-4-3-5-23-36)29-14-18-33(48-2)19-15-29/h6-21H,3-5,22-25H2,1-2H3
InChIKeyQACBHUDAKGVVAF-UHFFFAOYSA-N
XLogP9.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.70
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate with MolForge

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Related Compounds

Acetyl-podocarpic dimer
CID 9830426
gamma-CO
CID 139596478
1-[2-Fluoro-4'-(4-trifluoromethyl-cyclohexyloxy)-biphenyl-4-yl]-cyclopropanecarboxylic acid
CID 10364928
3-Phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 68674201
4-(trans-4-Propylcyclohexyl)phenyl-trans-(4-propylcyclohexyl)cyclohexanecarboxylate
CID 14227512
2-Fluoro-4-pentylphenyl 4'-heptyl(1,1'-biphenyl)-4-carboxylate
CID 21185438
4,4-Bis[4-(naphthalen-2-ylmethoxy)phenyl]pentanoic acid
CID 44341248
[(1S,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl] (4aS,10aR)-6-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 44400646
(E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid
CID 57393999
Ganbajunin A
CID 101157243
Benzoic acid, 4-(1,1-dimethyl-2-((3-phenoxyphenyl)methoxy)ethyl)-, 2,2,2-trifluoroethylester
CID 3067208
4,4-Bis(p-hydroxyphenyl)-3-hexanone diacetate
CID 240071

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate?
The IUPAC name of [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate (CID 58520234) is [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate.
What is the SMILES notation for [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate?
The canonical SMILES for [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate is COc1ccc(C2(c3ccc(OC(=O)Cc4ccc(C(c5ccc(CC(C)=O)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)CCCCC2)cc1.
What is the InChIKey of [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate?
The InChIKey is QACBHUDAKGVVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F6O4/c1-26(46)24-27-6-10-31(11-7-27)37(38(40,41)42,39(43,44)45)32-12-8-28(9-13-32)25-35(47)49-34-20-16-30(17-21-34)36(22-4-3-5-23-36)29-14-18-33(48-2)19-15-29/h6-21H,3-5,22-25H2,1-2H3.
What are the key properties of [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate?
[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate has a molecular weight of 682.70 g/mol, XLogP of 9.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-oxopropyl)phenyl]propan-2-yl]phenyl]acetate is sourced from PubChem (CID 58520234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).