ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate

C15H8Cl2F4O2 — CID 119005529

IUPACethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate
SMILESCCOC(=O)c1c(F)c(F)c(-c2cc(Cl)ccc2Cl)c(F)c1F
InChIInChI=1S/C15H8Cl2F4O2/c1-2-23-15(22)10-13(20)11(18)9(12(19)14(10)21)7-5-6(16)3-4-8(7)17/h3-5H,2H2,1H3
InChIKeyKVBMAYOGDXSETC-UHFFFAOYSA-N
MW367.13 g/mol
LogP5.39
Rot. Bonds3

About ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate

ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate (PubChem CID 119005529) has the molecular formula C15H8Cl2F4O2 and a molecular weight of 367.13 g/mol. Its IUPAC name is ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Nameethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate
PubChem CID119005529
Molecular FormulaC15H8Cl2F4O2
Molecular Weight367.13 g/mol
Exact Mass365.98
IUPAC Nameethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate
SMILESCCOC(=O)c1c(F)c(F)c(-c2cc(Cl)ccc2Cl)c(F)c1F
InChIInChI=1S/C15H8Cl2F4O2/c1-2-23-15(22)10-13(20)11(18)9(12(19)14(10)21)7-5-6(16)3-4-8(7)17/h3-5H,2H2,1H3
InChIKeyKVBMAYOGDXSETC-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.13
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 3-chloro-2-ethoxy-6-fluorobenzoate
CID 163198213
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 3-amino-6-chloro-2-fluorobenzoate
CID 59418461
ethyl 2-(3,5-dichlorophenyl)-6-fluorobenzoate
CID 134623708
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate
CID 164894969
ethyl 5-(2,5-dichlorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093124
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate (CID 119005529) is ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate is CCOC(=O)c1c(F)c(F)c(-c2cc(Cl)ccc2Cl)c(F)c1F.
What is the InChIKey of ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate?
The InChIKey is KVBMAYOGDXSETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F4O2/c1-2-23-15(22)10-13(20)11(18)9(12(19)14(10)21)7-5-6(16)3-4-8(7)17/h3-5H,2H2,1H3.
What are the key properties of ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate?
ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate has a molecular weight of 367.13 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 119005529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).