4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one

C25H19ClO5 — CID 15887453

IUPAC4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one
SMILESO=C1OC(O)(c2ccc(Cl)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H19ClO5/c26-19-9-7-18(8-10-19)25(28)20(14-16-4-2-1-3-5-16)23(24(27)31-25)17-6-11-21-22(15-17)30-13-12-29-21/h1-11,15,28H,12-14H2
InChIKeyOUBOZDAZBMLBKA-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.51
Rot. Bonds4

About 4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one

4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one (PubChem CID 15887453) has the molecular formula C25H19ClO5 and a molecular weight of 434.88 g/mol. Its IUPAC name is 4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one.

Molecular Properties

Compound Name4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one
PubChem CID15887453
Molecular FormulaC25H19ClO5
Molecular Weight434.88 g/mol
Exact Mass434.09
IUPAC Name4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one
SMILESO=C1OC(O)(c2ccc(Cl)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H19ClO5/c26-19-9-7-18(8-10-19)25(28)20(14-16-4-2-1-3-5-16)23(24(27)31-25)17-6-11-21-22(15-17)30-13-12-29-21/h1-11,15,28H,12-14H2
InChIKeyOUBOZDAZBMLBKA-UHFFFAOYSA-N
XLogP4.51
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one?
The IUPAC name of 4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one (CID 15887453) is 4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one.
What is the SMILES notation for 4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one?
The canonical SMILES for 4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one is O=C1OC(O)(c2ccc(Cl)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one?
The InChIKey is OUBOZDAZBMLBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClO5/c26-19-9-7-18(8-10-19)25(28)20(14-16-4-2-1-3-5-16)23(24(27)31-25)17-6-11-21-22(15-17)30-13-12-29-21/h1-11,15,28H,12-14H2.
What are the key properties of 4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one?
4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one has a molecular weight of 434.88 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxyfuran-2-one is sourced from PubChem (CID 15887453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).