3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one

C24H17ClO5 — CID 19362988

IUPAC3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one
SMILESO=C1OC(O)(c2cccc(Cl)c2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H17ClO5/c25-18-8-4-7-17(13-18)24(27)19(11-15-5-2-1-3-6-15)22(23(26)30-24)16-9-10-20-21(12-16)29-14-28-20/h1-10,12-13,27H,11,14H2
InChIKeyWPNFUFDTRKZVGJ-UHFFFAOYSA-N
MW420.85 g/mol
LogP4.47
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one

3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one (PubChem CID 19362988) has the molecular formula C24H17ClO5 and a molecular weight of 420.85 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one
PubChem CID19362988
Molecular FormulaC24H17ClO5
Molecular Weight420.85 g/mol
Exact Mass420.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one
SMILESO=C1OC(O)(c2cccc(Cl)c2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H17ClO5/c25-18-8-4-7-17(13-18)24(27)19(11-15-5-2-1-3-6-15)22(23(26)30-24)16-9-10-20-21(12-16)29-14-28-20/h1-10,12-13,27H,11,14H2
InChIKeyWPNFUFDTRKZVGJ-UHFFFAOYSA-N
XLogP4.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one (CID 19362988) is 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one is O=C1OC(O)(c2cccc(Cl)c2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one?
The InChIKey is WPNFUFDTRKZVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClO5/c25-18-8-4-7-17(13-18)24(27)19(11-15-5-2-1-3-6-15)22(23(26)30-24)16-9-10-20-21(12-16)29-14-28-20/h1-10,12-13,27H,11,14H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one?
3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one has a molecular weight of 420.85 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one is sourced from PubChem (CID 19362988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).