4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C28H24N2O4S — CID 54692223

IUPAC4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCSc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C28H24N2O4S/c1-17-23(27(32)30(29(17)2)19-9-5-4-6-10-19)24(18-13-15-20(35-3)16-14-18)25-26(31)21-11-7-8-12-22(21)34-28(25)33/h4-16,24,31H,1-3H3
InChIKeyYFDJXOLOMMRXNF-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.20
Rot. Bonds5

About 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 54692223) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID54692223
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Name4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCSc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C28H24N2O4S/c1-17-23(27(32)30(29(17)2)19-9-5-4-6-10-19)24(18-13-15-20(35-3)16-14-18)25-26(31)21-11-7-8-12-22(21)34-28(25)33/h4-16,24,31H,1-3H3
InChIKeyYFDJXOLOMMRXNF-UHFFFAOYSA-N
XLogP5.20
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 54692223) is 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is CSc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is YFDJXOLOMMRXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-17-23(27(32)30(29(17)2)19-9-5-4-6-10-19)24(18-13-15-20(35-3)16-14-18)25-26(31)21-11-7-8-12-22(21)34-28(25)33/h4-16,24,31H,1-3H3.
What are the key properties of 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 484.58 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 54692223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).