(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate

C17H13F5O5 — CID 8013600

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC
InChIInChI=1S/C17H13F5O5/c1-24-9-4-7(5-10(25-2)16(9)26-3)17(23)27-6-8-11(18)13(20)15(22)14(21)12(8)19/h4-5H,6H2,1-3H3
InChIKeyGPWKKGWPEFGHCP-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.76
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate

(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate (PubChem CID 8013600) has the molecular formula C17H13F5O5 and a molecular weight of 392.28 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate
PubChem CID8013600
Molecular FormulaC17H13F5O5
Molecular Weight392.28 g/mol
Exact Mass392.07
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC
InChIInChI=1S/C17H13F5O5/c1-24-9-4-7(5-10(25-2)16(9)26-3)17(23)27-6-8-11(18)13(20)15(22)14(21)12(8)19/h4-5H,6H2,1-3H3
InChIKeyGPWKKGWPEFGHCP-UHFFFAOYSA-N
XLogP3.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
CID 2425617
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749
(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate
CID 9201420
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 3,4,5-trimethoxybenzoate
CID 162658811
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate (CID 8013600) is (2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate?
The InChIKey is GPWKKGWPEFGHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5O5/c1-24-9-4-7(5-10(25-2)16(9)26-3)17(23)27-6-8-11(18)13(20)15(22)14(21)12(8)19/h4-5H,6H2,1-3H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate?
(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate has a molecular weight of 392.28 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 8013600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).