(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

C26H21ClO4S — CID 3441264

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCc1ccc2c(COC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)cc(=O)oc2c1C
InChIInChI=1S/C26H21ClO4S/c1-16-3-12-23-20(13-24(28)31-25(23)17(16)2)14-30-26(29)19-6-4-18(5-7-19)15-32-22-10-8-21(27)9-11-22/h3-13H,14-15H2,1-2H3
InChIKeyRIXKURBLSFFEIQ-UHFFFAOYSA-N
MW464.97 g/mol
LogP6.71
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 3441264) has the molecular formula C26H21ClO4S and a molecular weight of 464.97 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID3441264
Molecular FormulaC26H21ClO4S
Molecular Weight464.97 g/mol
Exact Mass464.08
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCc1ccc2c(COC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)cc(=O)oc2c1C
InChIInChI=1S/C26H21ClO4S/c1-16-3-12-23-20(13-24(28)31-25(23)17(16)2)14-30-26(29)19-6-4-18(5-7-19)15-32-22-10-8-21(27)9-11-22/h3-13H,14-15H2,1-2H3
InChIKeyRIXKURBLSFFEIQ-UHFFFAOYSA-N
XLogP6.71
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate 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

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3315105
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730152
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209275
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2464201
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
4-[(7,8-dimethyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931392
(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 3299798

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 3441264) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is Cc1ccc2c(COC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is RIXKURBLSFFEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClO4S/c1-16-3-12-23-20(13-24(28)31-25(23)17(16)2)14-30-26(29)19-6-4-18(5-7-19)15-32-22-10-8-21(27)9-11-22/h3-13H,14-15H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 464.97 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 3441264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).