[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

C21H22O7 — CID 7194505

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)ccc1OCC(C)C
InChIInChI=1S/C21H22O7/c1-13(2)10-25-17-7-5-15(9-19(17)24-3)21(23)26-11-16(22)14-4-6-18-20(8-14)28-12-27-18/h4-9,13H,10-12H2,1-3H3
InChIKeyOWUFYHUNYLGRTF-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.50
Rot. Bonds8

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 7194505) 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-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID7194505
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)ccc1OCC(C)C
InChIInChI=1S/C21H22O7/c1-13(2)10-25-17-7-5-15(9-19(17)24-3)21(23)26-11-16(22)14-4-6-18-20(8-14)28-12-27-18/h4-9,13H,10-12H2,1-3H3
InChIKeyOWUFYHUNYLGRTF-UHFFFAOYSA-N
XLogP3.50
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503174
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7486965
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503166
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619126
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8572698
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535407
[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-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7211081
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503173
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737338

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 7194505) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)ccc1OCC(C)C.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is OWUFYHUNYLGRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-13(2)10-25-17-7-5-15(9-19(17)24-3)21(23)26-11-16(22)14-4-6-18-20(8-14)28-12-27-18/h4-9,13H,10-12H2,1-3H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 386.40 g/mol, XLogP of 3.50, 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-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7194505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).