3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one

C31H24O6 — CID 10553165

IUPAC3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one
SMILESO=C1OC(O)(c2ccc(OCc3ccccc3)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C31H24O6/c32-30-29(23-11-16-27-28(18-23)36-20-35-27)26(17-21-7-3-1-4-8-21)31(33,37-30)24-12-14-25(15-13-24)34-19-22-9-5-2-6-10-22/h1-16,18,33H,17,19-20H2
InChIKeyJPQNTLPMEWVANT-UHFFFAOYSA-N
MW492.53 g/mol
LogP5.39
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one

3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one (PubChem CID 10553165) has the molecular formula C31H24O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one
PubChem CID10553165
Molecular FormulaC31H24O6
Molecular Weight492.53 g/mol
Exact Mass492.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one
SMILESO=C1OC(O)(c2ccc(OCc3ccccc3)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C31H24O6/c32-30-29(23-11-16-27-28(18-23)36-20-35-27)26(17-21-7-3-1-4-8-21)31(33,37-30)24-12-14-25(15-13-24)34-19-22-9-5-2-6-10-22/h1-16,18,33H,17,19-20H2
InChIKeyJPQNTLPMEWVANT-UHFFFAOYSA-N
XLogP5.39
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)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)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one (CID 10553165) is 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one is O=C1OC(O)(c2ccc(OCc3ccccc3)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one?
The InChIKey is JPQNTLPMEWVANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O6/c32-30-29(23-11-16-27-28(18-23)36-20-35-27)26(17-21-7-3-1-4-8-21)31(33,37-30)24-12-14-25(15-13-24)34-19-22-9-5-2-6-10-22/h1-16,18,33H,17,19-20H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one has a molecular weight of 492.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-phenylmethoxyphenyl)furan-2-one is sourced from PubChem (CID 10553165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).