[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate

C21H22O7 — CID 8572698

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C21H22O7/c1-3-9-25-17-8-6-15(11-19(17)24-4-2)21(23)26-12-16(22)14-5-7-18-20(10-14)28-13-27-18/h5-8,10-11H,3-4,9,12-13H2,1-2H3
InChIKeyBNFYYNYCIYJDAG-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.64
Rot. Bonds9

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate (PubChem CID 8572698) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
PubChem CID8572698
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C21H22O7/c1-3-9-25-17-8-6-15(11-19(17)24-4-2)21(23)26-12-16(22)14-5-7-18-20(10-14)28-13-27-18/h5-8,10-11H,3-4,9,12-13H2,1-2H3
InChIKeyBNFYYNYCIYJDAG-UHFFFAOYSA-N
XLogP3.64
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-ethoxy-4-propoxybenzoate
CID 2644929
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619126
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194505
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40712567
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507555
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535407
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860445

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate (CID 8572698) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1OCC.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The InChIKey is BNFYYNYCIYJDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-3-9-25-17-8-6-15(11-19(17)24-4-2)21(23)26-12-16(22)14-5-7-18-20(10-14)28-13-27-18/h5-8,10-11H,3-4,9,12-13H2,1-2H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate has a molecular weight of 386.40 g/mol, XLogP of 3.64, 9 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-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 8572698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).