[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate

C22H20O7 — CID 75414074

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate
SMILESCc1ccc(OCC(=O)OCC(=O)c2ccc3c(c2)OCO3)c2c1C(C)CC2=O
InChIInChI=1S/C22H20O7/c1-12-3-5-18(22-15(23)7-13(2)21(12)22)26-10-20(25)27-9-16(24)14-4-6-17-19(8-14)29-11-28-17/h3-6,8,13H,7,9-11H2,1-2H3
InChIKeyGYRWYWNCIMAKJJ-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.22
Rot. Bonds6

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate (PubChem CID 75414074) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate
PubChem CID75414074
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate
SMILESCc1ccc(OCC(=O)OCC(=O)c2ccc3c(c2)OCO3)c2c1C(C)CC2=O
InChIInChI=1S/C22H20O7/c1-12-3-5-18(22-15(23)7-13(2)21(12)22)26-10-20(25)27-9-16(24)14-4-6-17-19(8-14)29-11-28-17/h3-6,8,13H,7,9-11H2,1-2H3
InChIKeyGYRWYWNCIMAKJJ-UHFFFAOYSA-N
XLogP3.22
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxy]acetate
CID 35034830
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326283
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140974
7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one
CID 17467094
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737338
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915289
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013673
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853429
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947401
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 41237739

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate (CID 75414074) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate is Cc1ccc(OCC(=O)OCC(=O)c2ccc3c(c2)OCO3)c2c1C(C)CC2=O.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate?
The InChIKey is GYRWYWNCIMAKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-12-3-5-18(22-15(23)7-13(2)21(12)22)26-10-20(25)27-9-16(24)14-4-6-17-19(8-14)29-11-28-17/h3-6,8,13H,7,9-11H2,1-2H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate has a molecular weight of 396.40 g/mol, XLogP of 3.22, 6 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] 2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetate is sourced from PubChem (CID 75414074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).