propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate

C25H24O5S — CID 54699079

IUPACpropan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
SMILESCC(C)OC(=O)C1=C(O)CC2=C(C(=O)OC2)C1c1ccccc1SCc1ccccc1
InChIInChI=1S/C25H24O5S/c1-15(2)30-25(28)23-19(26)12-17-13-29-24(27)21(17)22(23)18-10-6-7-11-20(18)31-14-16-8-4-3-5-9-16/h3-11,15,22,26H,12-14H2,1-2H3
InChIKeyKRFTUDVLKNLZBC-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.08
Rot. Bonds6

About propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate

propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate (PubChem CID 54699079) has the molecular formula C25H24O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
PubChem CID54699079
Molecular FormulaC25H24O5S
Molecular Weight436.53 g/mol
Exact Mass436.13
IUPAC Namepropan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
SMILESCC(C)OC(=O)C1=C(O)CC2=C(C(=O)OC2)C1c1ccccc1SCc1ccccc1
InChIInChI=1S/C25H24O5S/c1-15(2)30-25(28)23-19(26)12-17-13-29-24(27)21(17)22(23)18-10-6-7-11-20(18)31-14-16-8-4-3-5-9-16/h3-11,15,22,26H,12-14H2,1-2H3
InChIKeyKRFTUDVLKNLZBC-UHFFFAOYSA-N
XLogP5.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
The IUPAC name of propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate (CID 54699079) is propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate is CC(C)OC(=O)C1=C(O)CC2=C(C(=O)OC2)C1c1ccccc1SCc1ccccc1.
What is the InChIKey of propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
The InChIKey is KRFTUDVLKNLZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5S/c1-15(2)30-25(28)23-19(26)12-17-13-29-24(27)21(17)22(23)18-10-6-7-11-20(18)31-14-16-8-4-3-5-9-16/h3-11,15,22,26H,12-14H2,1-2H3.
What are the key properties of propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate has a molecular weight of 436.53 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate is sourced from PubChem (CID 54699079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).