2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate

C23H22O5S — CID 54717252

IUPAC2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
SMILESCC(C)COC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C23H22O5S/c1-15(2)13-27-22(25)18-11-7-6-10-17(18)14-29-21-19(24)12-20(28-23(21)26)16-8-4-3-5-9-16/h3-12,15,24H,13-14H2,1-2H3
InChIKeyVPHUDHGCGKHEHT-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.12
Rot. Bonds7

About 2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate

2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate (PubChem CID 54717252) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
PubChem CID54717252
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Name2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
SMILESCC(C)COC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C23H22O5S/c1-15(2)13-27-22(25)18-11-7-6-10-17(18)14-29-21-19(24)12-20(28-23(21)26)16-8-4-3-5-9-16/h3-12,15,24H,13-14H2,1-2H3
InChIKeyVPHUDHGCGKHEHT-UHFFFAOYSA-N
XLogP5.12
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of 2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate (CID 54717252) is 2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for 2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for 2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate is CC(C)COC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of 2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
The InChIKey is VPHUDHGCGKHEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S/c1-15(2)13-27-22(25)18-11-7-6-10-17(18)14-29-21-19(24)12-20(28-23(21)26)16-8-4-3-5-9-16/h3-12,15,24H,13-14H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate has a molecular weight of 410.49 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 54717252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).