methyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate

C21H18O6 — CID 10155767

IUPACmethyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate
SMILESCCCOc1ccc2c(c1)C(=O)C(C(=O)OC)=C2c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18O6/c1-3-8-25-13-5-6-14-15(10-13)20(22)19(21(23)24-2)18(14)12-4-7-16-17(9-12)27-11-26-16/h4-7,9-10H,3,8,11H2,1-2H3
InChIKeyVAOOIYMZYHSZLT-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.38
Rot. Bonds5

About methyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate

methyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate (PubChem CID 10155767) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate
PubChem CID10155767
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Namemethyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate
SMILESCCCOc1ccc2c(c1)C(=O)C(C(=O)OC)=C2c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18O6/c1-3-8-25-13-5-6-14-15(10-13)20(22)19(21(23)24-2)18(14)12-4-7-16-17(9-12)27-11-26-16/h4-7,9-10H,3,8,11H2,1-2H3
InChIKeyVAOOIYMZYHSZLT-UHFFFAOYSA-N
XLogP3.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate
CID 10940517
3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid
CID 18427705
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576729
methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate
CID 10885018
1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one
CID 53415848
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584583
N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 9313911
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404
N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 28619903
2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate
CID 162148419
methyl 5-methoxy-1-oxo-3-phenylindene-2-carboxylate
CID 102078584

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate?
The IUPAC name of methyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate (CID 10155767) is methyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate is CCCOc1ccc2c(c1)C(=O)C(C(=O)OC)=C2c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate?
The InChIKey is VAOOIYMZYHSZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-3-8-25-13-5-6-14-15(10-13)20(22)19(21(23)24-2)18(14)12-4-7-16-17(9-12)27-11-26-16/h4-7,9-10H,3,8,11H2,1-2H3.
What are the key properties of methyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate?
methyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzodioxol-5-yl)-3-oxo-5-propoxyindene-2-carboxylate is sourced from PubChem (CID 10155767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).