(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one

C23H17ClO4S — CID 125122081

IUPAC(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one
SMILESCSc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1
InChIInChI=1S/C23H17ClO4S/c1-29-16-8-4-13(5-9-16)18-12-20(25)28-19-11-10-17(23(27)21(18)19)22(26)14-2-6-15(24)7-3-14/h2-11,18,27H,12H2,1H3/t18-/m1/s1
InChIKeyCUFKRKLTSXGFNB-GOSISDBHSA-N
MW424.91 g/mol
LogP5.44
Rot. Bonds4

About (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one

(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one (PubChem CID 125122081) has the molecular formula C23H17ClO4S and a molecular weight of 424.91 g/mol. Its IUPAC name is (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one
PubChem CID125122081
Molecular FormulaC23H17ClO4S
Molecular Weight424.91 g/mol
Exact Mass424.05
IUPAC Name(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one
SMILESCSc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1
InChIInChI=1S/C23H17ClO4S/c1-29-16-8-4-13(5-9-16)18-12-20(25)28-19-11-10-17(23(27)21(18)19)22(26)14-2-6-15(24)7-3-14/h2-11,18,27H,12H2,1H3/t18-/m1/s1
InChIKeyCUFKRKLTSXGFNB-GOSISDBHSA-N
XLogP5.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate
CID 125122172
(4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one
CID 126418948
(4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 125122556
(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
CID 125124023
2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide
CID 125122654
3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one
CID 125122090
(4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 124880025
(4R)-6-acetyl-5-hydroxy-4-phenyl-3,4-dihydrochromen-2-one
CID 99991049
10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 122170190
(4R)-5-(4-chlorobenzoyl)-6-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7870448
(4R)-6-acetyl-5-hydroxy-4-quinolin-6-yl-3,4-dihydrochromen-2-one
CID 99991768
[4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 24726715

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one?
The IUPAC name of (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one (CID 125122081) is (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one is CSc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1.
What is the InChIKey of (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one?
The InChIKey is CUFKRKLTSXGFNB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H17ClO4S/c1-29-16-8-4-13(5-9-16)18-12-20(25)28-19-11-10-17(23(27)21(18)19)22(26)14-2-6-15(24)7-3-14/h2-11,18,27H,12H2,1H3/t18-/m1/s1.
What are the key properties of (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one?
(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 424.91 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 125122081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).