[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate

C33H30F8O2 — CID 59246936

IUPAC[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C33H30F8O2/c1-2-3-4-5-19-6-8-20(9-7-19)32(42)43-23-10-11-24(28(36)18-23)21-14-29(37)31(30(38)15-21)22-16-26(34)25(27(35)17-22)12-13-33(39,40)41/h10-20H,2-9H2,1H3/b13-12+
InChIKeyROXROKBOGWQLPB-OUKQBFOZSA-N
MW610.59 g/mol
LogP10.58
Rot. Bonds9

About [4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate

[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 59246936) has the molecular formula C33H30F8O2 and a molecular weight of 610.59 g/mol. Its IUPAC name is [4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID59246936
Molecular FormulaC33H30F8O2
Molecular Weight610.59 g/mol
Exact Mass610.21
IUPAC Name[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C33H30F8O2/c1-2-3-4-5-19-6-8-20(9-7-19)32(42)43-23-10-11-24(28(36)18-23)21-14-29(37)31(30(38)15-21)22-16-26(34)25(27(35)17-22)12-13-33(39,40)41/h10-20H,2-9H2,1H3/b13-12+
InChIKeyROXROKBOGWQLPB-OUKQBFOZSA-N
XLogP10.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.59
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate with MolForge

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Related Compounds

5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene
CID 59247573
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate
CID 59247696
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3,5-difluorophenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 88998962
[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 57288769
2-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 58077516
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 70173581
(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
CID 139854653
[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
CID 56633222
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate (CID 59246936) is [4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of [4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is ROXROKBOGWQLPB-OUKQBFOZSA-N. The full InChI is InChI=1S/C33H30F8O2/c1-2-3-4-5-19-6-8-20(9-7-19)32(42)43-23-10-11-24(28(36)18-23)21-14-29(37)31(30(38)15-21)22-16-26(34)25(27(35)17-22)12-13-33(39,40)41/h10-20H,2-9H2,1H3/b13-12+.
What are the key properties of [4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate?
[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 610.59 g/mol, XLogP of 10.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 59246936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).