[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate

C20H20O7 — CID 8619126

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)ccc1OC
InChIInChI=1S/C20H20O7/c1-3-24-10-15-8-14(5-6-17(15)23-2)20(22)25-11-16(21)13-4-7-18-19(9-13)27-12-26-18/h4-9H,3,10-12H2,1-2H3
InChIKeySAECWKXVCDTMCG-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.00
Rot. Bonds8

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate (PubChem CID 8619126) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
PubChem CID8619126
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)ccc1OC
InChIInChI=1S/C20H20O7/c1-3-24-10-15-8-14(5-6-17(15)23-2)20(22)25-11-16(21)13-4-7-18-19(9-13)27-12-26-18/h4-9H,3,10-12H2,1-2H3
InChIKeySAECWKXVCDTMCG-UHFFFAOYSA-N
XLogP3.00
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618909
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194505
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8572698
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619161
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2637857
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 17425090
[2-[4-[(1S)-1-acetamidoethyl]phenyl]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 9478773
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507555
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619530
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40712567
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013673

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate (CID 8619126) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate is CCOCc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)ccc1OC.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The InChIKey is SAECWKXVCDTMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c1-3-24-10-15-8-14(5-6-17(15)23-2)20(22)25-11-16(21)13-4-7-18-19(9-13)27-12-26-18/h4-9H,3,10-12H2,1-2H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate has a molecular weight of 372.37 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate is sourced from PubChem (CID 8619126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).