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

C37H25F9O3 — CID 59327961

IUPAC[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)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)c(F)c2)cc1
InChIInChI=1S/C37H25F9O3/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-26(28(38)14-22)23-11-13-27(29(39)15-23)36(47)48-24-16-30(40)34(31(41)17-24)37(45,46)49-25-18-32(42)35(44)33(43)19-25/h6-19H,2-5H2,1H3
InChIKeyRRGPJKLTIUHFKS-UHFFFAOYSA-N
MW688.59 g/mol
LogP11.07
Rot. Bonds11

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

[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate (PubChem CID 59327961) has the molecular formula C37H25F9O3 and a molecular weight of 688.59 g/mol. Its IUPAC name is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate
PubChem CID59327961
Molecular FormulaC37H25F9O3
Molecular Weight688.59 g/mol
Exact Mass688.17
IUPAC Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)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)c(F)c2)cc1
InChIInChI=1S/C37H25F9O3/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-26(28(38)14-22)23-11-13-27(29(39)15-23)36(47)48-24-16-30(40)34(31(41)17-24)37(45,46)49-25-18-32(42)35(44)33(43)19-25/h6-19H,2-5H2,1H3
InChIKeyRRGPJKLTIUHFKS-UHFFFAOYSA-N
XLogP11.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.59
LogP ≤ 511.07
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'}

Analyze [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate?
The IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate (CID 59327961) is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate.
What is the SMILES notation for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate?
The canonical SMILES for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)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)c(F)c2)cc1.
What is the InChIKey of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate?
The InChIKey is RRGPJKLTIUHFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25F9O3/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-26(28(38)14-22)23-11-13-27(29(39)15-23)36(47)48-24-16-30(40)34(31(41)17-24)37(45,46)49-25-18-32(42)35(44)33(43)19-25/h6-19H,2-5H2,1H3.
What are the key properties of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate?
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate has a molecular weight of 688.59 g/mol, XLogP of 11.07, 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-[2-fluoro-4-(4-pentylphenyl)phenyl]benzoate is sourced from PubChem (CID 59327961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).