propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate

C21H18O7 — CID 4839051

IUPACpropan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate
SMILESCC(C)OC(=O)COc1ccc2cc(-c3ccc4c(c3)OCO4)c(=O)oc2c1
InChIInChI=1S/C21H18O7/c1-12(2)27-20(22)10-24-15-5-3-14-7-16(21(23)28-18(14)9-15)13-4-6-17-19(8-13)26-11-25-17/h3-9,12H,10-11H2,1-2H3
InChIKeyCCWITAQFEVGODT-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.52
Rot. Bonds5

About propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate

propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate (PubChem CID 4839051) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate
PubChem CID4839051
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Namepropan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate
SMILESCC(C)OC(=O)COc1ccc2cc(-c3ccc4c(c3)OCO4)c(=O)oc2c1
InChIInChI=1S/C21H18O7/c1-12(2)27-20(22)10-24-15-5-3-14-7-16(21(23)28-18(14)9-15)13-4-6-17-19(8-13)26-11-25-17/h3-9,12H,10-11H2,1-2H3
InChIKeyCCWITAQFEVGODT-UHFFFAOYSA-N
XLogP3.52
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
propan-2-yl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetate
CID 2937789
2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1383018
propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1382977
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetamide
CID 1253105
3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one
CID 44562448
3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one
CID 1424965
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate?
The IUPAC name of propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate (CID 4839051) is propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate?
The canonical SMILES for propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate is CC(C)OC(=O)COc1ccc2cc(-c3ccc4c(c3)OCO4)c(=O)oc2c1.
What is the InChIKey of propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate?
The InChIKey is CCWITAQFEVGODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O7/c1-12(2)27-20(22)10-24-15-5-3-14-7-16(21(23)28-18(14)9-15)13-4-6-17-19(8-13)26-11-25-17/h3-9,12H,10-11H2,1-2H3.
What are the key properties of propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate?
propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate has a molecular weight of 382.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(1,3-benzodioxol-5-yl)-2-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 4839051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).