(7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate

C25H27NO7S — CID 42938923

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccc2c(COC(=O)C3CCCN3S(=O)(=O)c3c(C)cc(C)cc3C)cc(=O)oc2c1
InChIInChI=1S/C25H27NO7S/c1-15-10-16(2)24(17(3)11-15)34(29,30)26-9-5-6-21(26)25(28)32-14-18-12-23(27)33-22-13-19(31-4)7-8-20(18)22/h7-8,10-13,21H,5-6,9,14H2,1-4H3
InChIKeyMWDMZDCYKQHVKI-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.62
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate

(7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 42938923) has the molecular formula C25H27NO7S and a molecular weight of 485.56 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID42938923
Molecular FormulaC25H27NO7S
Molecular Weight485.56 g/mol
Exact Mass485.15
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccc2c(COC(=O)C3CCCN3S(=O)(=O)c3c(C)cc(C)cc3C)cc(=O)oc2c1
InChIInChI=1S/C25H27NO7S/c1-15-10-16(2)24(17(3)11-15)34(29,30)26-9-5-6-21(26)25(28)32-14-18-12-23(27)33-22-13-19(31-4)7-8-20(18)22/h7-8,10-13,21H,5-6,9,14H2,1-4H3
InChIKeyMWDMZDCYKQHVKI-UHFFFAOYSA-N
XLogP3.62
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2482740
[2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517279
(7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926581
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55305991
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 27931573
(7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425698
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359198
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517331
N-(2,5-dimethoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46516965

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 42938923) is (7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate is COc1ccc2c(COC(=O)C3CCCN3S(=O)(=O)c3c(C)cc(C)cc3C)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is MWDMZDCYKQHVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7S/c1-15-10-16(2)24(17(3)11-15)34(29,30)26-9-5-6-21(26)25(28)32-14-18-12-23(27)33-22-13-19(31-4)7-8-20(18)22/h7-8,10-13,21H,5-6,9,14H2,1-4H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 42938923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).