[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate

C28H18ClF5O2 — CID 59303977

IUPAC[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2cc(F)c(C(=O)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C28H18ClF5O2/c1-2-3-15-4-6-16(7-5-15)17-10-21(29)26(23(31)11-17)28(35)36-19-8-9-20(22(30)14-19)18-12-24(32)27(34)25(33)13-18/h4-14H,2-3H2,1H3
InChIKeyUMSCVTFJIYHCTC-UHFFFAOYSA-N
MW516.89 g/mol
LogP8.54
Rot. Bonds6

About [3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate

[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate (PubChem CID 59303977) has the molecular formula C28H18ClF5O2 and a molecular weight of 516.89 g/mol. Its IUPAC name is [3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate.

Molecular Properties

Compound Name[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate
PubChem CID59303977
Molecular FormulaC28H18ClF5O2
Molecular Weight516.89 g/mol
Exact Mass516.09
IUPAC Name[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2cc(F)c(C(=O)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C28H18ClF5O2/c1-2-3-15-4-6-16(7-5-15)17-10-21(29)26(23(31)11-17)28(35)36-19-8-9-20(22(30)14-19)18-12-24(32)27(34)25(33)13-18/h4-14H,2-3H2,1H3
InChIKeyUMSCVTFJIYHCTC-UHFFFAOYSA-N
XLogP8.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.89
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

(4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate
CID 163992953
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729
ethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 144658313
O-(3,4,5-trifluorophenyl) 4-[4-(4-butylphenyl)-2-fluorophenyl]-2,6-difluorobenzenecarbothioate
CID 170693074
O-(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzenecarbothioate
CID 165144336
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate
CID 22886764
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate
CID 59246888
5-[4-[4-(4-butylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]benzene
CID 144696214
5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123579060
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-pentylphenyl)phenyl]benzene
CID 59329629

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate?
The IUPAC name of [3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate (CID 59303977) is [3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate.
What is the SMILES notation for [3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate?
The canonical SMILES for [3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate is CCCc1ccc(-c2cc(F)c(C(=O)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(Cl)c2)cc1.
What is the InChIKey of [3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate?
The InChIKey is UMSCVTFJIYHCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF5O2/c1-2-3-15-4-6-16(7-5-15)17-10-21(29)26(23(31)11-17)28(35)36-19-8-9-20(22(30)14-19)18-12-24(32)27(34)25(33)13-18/h4-14H,2-3H2,1H3.
What are the key properties of [3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate?
[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate has a molecular weight of 516.89 g/mol, XLogP of 8.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate is sourced from PubChem (CID 59303977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).