2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate

C19H22O6 — CID 8013093

IUPAC2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCOc2ccccc2C)cc(OC)c1OC
InChIInChI=1S/C19H22O6/c1-13-7-5-6-8-15(13)24-9-10-25-19(20)14-11-16(21-2)18(23-4)17(12-14)22-3/h5-8,11-12H,9-10H2,1-4H3
InChIKeyREXHNBAOJXEWJT-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.26
Rot. Bonds8

About 2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate

2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate (PubChem CID 8013093) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
PubChem CID8013093
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCOc2ccccc2C)cc(OC)c1OC
InChIInChI=1S/C19H22O6/c1-13-7-5-6-8-15(13)24-9-10-25-19(20)14-11-16(21-2)18(23-4)17(12-14)22-3/h5-8,11-12H,9-10H2,1-4H3
InChIKeyREXHNBAOJXEWJT-UHFFFAOYSA-N
XLogP3.26
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenoxy)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55473339
2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide
CID 71385743
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 16565149
2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 9271702
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
2-(2-methoxyphenoxy)ethyl carbamate
CID 54433856
2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7654992
diethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium chloride
CID 20291

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate (CID 8013093) is 2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCOc2ccccc2C)cc(OC)c1OC.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate?
The InChIKey is REXHNBAOJXEWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6/c1-13-7-5-6-8-15(13)24-9-10-25-19(20)14-11-16(21-2)18(23-4)17(12-14)22-3/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate?
2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate has a molecular weight of 346.38 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 8013093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).