3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one

C28H21NO6 — CID 10671928

IUPAC3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2nccc3ccccc23)cc1
InChIInChI=1S/C28H21NO6/c1-32-20-9-7-19(8-10-20)28(31)22(15-23-21-5-3-2-4-17(21)12-13-29-23)26(27(30)35-28)18-6-11-24-25(14-18)34-16-33-24/h2-14,31H,15-16H2,1H3
InChIKeyAFZSZVWTPJVSMZ-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.37
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one

3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one (PubChem CID 10671928) has the molecular formula C28H21NO6 and a molecular weight of 467.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one
PubChem CID10671928
Molecular FormulaC28H21NO6
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2nccc3ccccc23)cc1
InChIInChI=1S/C28H21NO6/c1-32-20-9-7-19(8-10-20)28(31)22(15-23-21-5-3-2-4-17(21)12-13-29-23)26(27(30)35-28)18-6-11-24-25(14-18)34-16-33-24/h2-14,31H,15-16H2,1H3
InChIKeyAFZSZVWTPJVSMZ-UHFFFAOYSA-N
XLogP4.37
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one (CID 10671928) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2nccc3ccccc23)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is AFZSZVWTPJVSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO6/c1-32-20-9-7-19(8-10-20)28(31)22(15-23-21-5-3-2-4-17(21)12-13-29-23)26(27(30)35-28)18-6-11-24-25(14-18)34-16-33-24/h2-14,31H,15-16H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 467.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 10671928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).