(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate

C20H22O6 — CID 2630514

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22O6/c1-5-25-17-8-6-14(13(2)21)10-16(17)12-26-20(22)15-7-9-18(23-3)19(11-15)24-4/h6-11H,5,12H2,1-4H3
InChIKeyQGSMXTYQCDLKQE-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.66
Rot. Bonds8

About (5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate

(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate (PubChem CID 2630514) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
PubChem CID2630514
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22O6/c1-5-25-17-8-6-14(13(2)21)10-16(17)12-26-20(22)15-7-9-18(23-3)19(11-15)24-4/h6-11H,5,12H2,1-4H3
InChIKeyQGSMXTYQCDLKQE-UHFFFAOYSA-N
XLogP3.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
(5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678567
(5-acetyl-2-methoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678507
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253721
(5-acetyl-2-ethoxyphenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013688
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
(5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204550
naphthalen-1-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 7906497
(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235428
(5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2639458
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate (CID 2630514) is (5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate is CCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate?
The InChIKey is QGSMXTYQCDLKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-5-25-17-8-6-14(13(2)21)10-16(17)12-26-20(22)15-7-9-18(23-3)19(11-15)24-4/h6-11H,5,12H2,1-4H3.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate?
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate has a molecular weight of 358.39 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 2630514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).