2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate

C16H11F5O4 — CID 91715324

IUPAC2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCCOc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C16H11F5O4/c1-23-9-4-2-3-8(7-9)16(22)25-6-5-24-15-13(20)11(18)10(17)12(19)14(15)21/h2-4,7H,5-6H2,1H3
InChIKeyYOFMJAQVPLXERA-UHFFFAOYSA-N
MW362.25 g/mol
LogP3.63
Rot. Bonds6

About 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate

2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate (PubChem CID 91715324) has the molecular formula C16H11F5O4 and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate
PubChem CID91715324
Molecular FormulaC16H11F5O4
Molecular Weight362.25 g/mol
Exact Mass362.06
IUPAC Name2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCCOc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C16H11F5O4/c1-23-9-4-2-3-8(7-9)16(22)25-6-5-24-15-13(20)11(18)10(17)12(19)14(15)21/h2-4,7H,5-6H2,1H3
InChIKeyYOFMJAQVPLXERA-UHFFFAOYSA-N
XLogP3.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-Phenoxybenzoic acid
CID 19539
3-Phenoxybenzaldehyde
CID 38284
Eugenyl benzoate
CID 62362
Phenyl benzoate
CID 7169
4-Fluoro-3-phenoxybenzoic acid
CID 157032
Wzb117
CID 46830365
Ethanone, 1-(3-phenoxyphenyl)-
CID 36249
3-Ethoxybenzoic acid
CID 12126
2-Methoxyphenyl benzoate
CID 68272
3-Propoxybenzoic acid
CID 586799
Cresentyl
CID 69193
4'-Hydroxy-3-phenoxybenzoic acid
CID 161852

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate (CID 91715324) is 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate is COc1cccc(C(=O)OCCOc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate?
The InChIKey is YOFMJAQVPLXERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5O4/c1-23-9-4-2-3-8(7-9)16(22)25-6-5-24-15-13(20)11(18)10(17)12(19)14(15)21/h2-4,7H,5-6H2,1H3.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate?
2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate has a molecular weight of 362.25 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methoxybenzoate is sourced from PubChem (CID 91715324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).