ethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate

C23H22O5S — CID 54731822

IUPACethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)cc1
InChIInChI=1S/C23H22O5S/c1-4-27-22(25)16-11-9-15(10-12-16)19-13-18(24)21(23(26)28-19)29-20-8-6-5-7-17(20)14(2)3/h5-14,24H,4H2,1-3H3
InChIKeyOWKTURPWBQBXJB-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.46
Rot. Bonds6

About ethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate

ethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate (PubChem CID 54731822) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is ethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate
PubChem CID54731822
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Nameethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)cc1
InChIInChI=1S/C23H22O5S/c1-4-27-22(25)16-11-9-15(10-12-16)19-13-18(24)21(23(26)28-19)29-20-8-6-5-7-17(20)14(2)3/h5-14,24H,4H2,1-3H3
InChIKeyOWKTURPWBQBXJB-UHFFFAOYSA-N
XLogP5.46
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate (CID 54731822) is ethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate is CCOC(=O)c1ccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)cc1.
What is the InChIKey of ethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate?
The InChIKey is OWKTURPWBQBXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S/c1-4-27-22(25)16-11-9-15(10-12-16)19-13-18(24)21(23(26)28-19)29-20-8-6-5-7-17(20)14(2)3/h5-14,24H,4H2,1-3H3.
What are the key properties of ethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate?
ethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate has a molecular weight of 410.49 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate is sourced from PubChem (CID 54731822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).