(4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate

C21H12Cl2F4O4 — CID 58046317

IUPAC(4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate
SMILESCc1ccc(OC(=O)c2cc(Cl)c(Oc3ccc(OC(F)(F)F)c(Cl)c3)cc2F)cc1
InChIInChI=1S/C21H12Cl2F4O4/c1-11-2-4-12(5-3-11)30-20(28)14-9-16(23)19(10-17(14)24)29-13-6-7-18(15(22)8-13)31-21(25,26)27/h2-10H,1H3
InChIKeyCMRSRHXDXIAYDI-UHFFFAOYSA-N
MW475.22 g/mol
LogP7.35
Rot. Bonds5

About (4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate

(4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate (PubChem CID 58046317) has the molecular formula C21H12Cl2F4O4 and a molecular weight of 475.22 g/mol. Its IUPAC name is (4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate
PubChem CID58046317
Molecular FormulaC21H12Cl2F4O4
Molecular Weight475.22 g/mol
Exact Mass474.00
IUPAC Name(4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate
SMILESCc1ccc(OC(=O)c2cc(Cl)c(Oc3ccc(OC(F)(F)F)c(Cl)c3)cc2F)cc1
InChIInChI=1S/C21H12Cl2F4O4/c1-11-2-4-12(5-3-11)30-20(28)14-9-16(23)19(10-17(14)24)29-13-6-7-18(15(22)8-13)31-21(25,26)27/h2-10H,1H3
InChIKeyCMRSRHXDXIAYDI-UHFFFAOYSA-N
XLogP7.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.22
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 5-chloro-4-[[5-chloro-6-(2-fluoropropan-2-yl)-3-pyridinyl]oxy]-2-fluorobenzoate
CID 58042382
5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-sulfamoylbenzamide
CID 72949786
(4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate
CID 58042432
5-[5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118648847
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid
CID 87097272
N-[tert-butyl(dimethyl)-λ4-sulfanyl]-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-(cyclopropylsulfonimidoyl)-2,5-difluorobenzamide
CID 138554331
2,4-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]phenoxy]benzene
CID 67122277
1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid
CID 130184796
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate
CID 162555124
N-(3-acetyl-4-aminophenyl)-6-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-3-(trifluoromethyl)benzamide
CID 142516919
4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide
CID 71610529

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate?
The IUPAC name of (4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate (CID 58046317) is (4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate.
What is the SMILES notation for (4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate?
The canonical SMILES for (4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate is Cc1ccc(OC(=O)c2cc(Cl)c(Oc3ccc(OC(F)(F)F)c(Cl)c3)cc2F)cc1.
What is the InChIKey of (4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate?
The InChIKey is CMRSRHXDXIAYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F4O4/c1-11-2-4-12(5-3-11)30-20(28)14-9-16(23)19(10-17(14)24)29-13-6-7-18(15(22)8-13)31-21(25,26)27/h2-10H,1H3.
What are the key properties of (4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate?
(4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate has a molecular weight of 475.22 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate is sourced from PubChem (CID 58046317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).