[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate

C37H32F8O3 — CID 59329186

IUPAC[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C37H32F8O3/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-15-28(29(38)16-25)36(46)47-26-17-30(39)34(31(40)18-26)37(44,45)48-27-19-32(41)35(43)33(42)20-27/h10-22H,2-9H2,1H3
InChIKeyDJWMOQJFCHBBBP-UHFFFAOYSA-N
MW676.64 g/mol
LogP11.39
Rot. Bonds11

About [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate

[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate (PubChem CID 59329186) has the molecular formula C37H32F8O3 and a molecular weight of 676.64 g/mol. Its IUPAC name is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate
PubChem CID59329186
Molecular FormulaC37H32F8O3
Molecular Weight676.64 g/mol
Exact Mass676.22
IUPAC Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C37H32F8O3/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-15-28(29(38)16-25)36(46)47-26-17-30(39)34(31(40)18-26)37(44,45)48-27-19-32(41)35(43)33(42)20-27/h10-22H,2-9H2,1H3
InChIKeyDJWMOQJFCHBBBP-UHFFFAOYSA-N
XLogP11.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.64
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate (CID 59329186) is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate.
What is the SMILES notation for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The canonical SMILES for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)CC1.
What is the InChIKey of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The InChIKey is DJWMOQJFCHBBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F8O3/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-15-28(29(38)16-25)36(46)47-26-17-30(39)34(31(40)18-26)37(44,45)48-27-19-32(41)35(43)33(42)20-27/h10-22H,2-9H2,1H3.
What are the key properties of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate has a molecular weight of 676.64 g/mol, XLogP of 11.39, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate is sourced from PubChem (CID 59329186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).