dimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate

C23H25NO7S — CID 53384213

IUPACdimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C1CC(C)=O
InChIInChI=1S/C23H25NO7S/c1-15-9-11-18(12-10-15)32(28,29)24-19-8-6-5-7-17(19)14-23(21(26)30-3,22(27)31-4)20(24)13-16(2)25/h5-12,20H,13-14H2,1-4H3
InChIKeyPXLTXMZBZXBONX-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.43
Rot. Bonds6

About dimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate

dimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate (PubChem CID 53384213) has the molecular formula C23H25NO7S and a molecular weight of 459.52 g/mol. Its IUPAC name is dimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate
PubChem CID53384213
Molecular FormulaC23H25NO7S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Namedimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C1CC(C)=O
InChIInChI=1S/C23H25NO7S/c1-15-9-11-18(12-10-15)32(28,29)24-19-8-6-5-7-17(19)14-23(21(26)30-3,22(27)31-4)20(24)13-16(2)25/h5-12,20H,13-14H2,1-4H3
InChIKeyPXLTXMZBZXBONX-UHFFFAOYSA-N
XLogP2.43
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate (CID 53384213) is dimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C1CC(C)=O.
What is the InChIKey of dimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate?
The InChIKey is PXLTXMZBZXBONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7S/c1-15-9-11-18(12-10-15)32(28,29)24-19-8-6-5-7-17(19)14-23(21(26)30-3,22(27)31-4)20(24)13-16(2)25/h5-12,20H,13-14H2,1-4H3.
What are the key properties of dimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate?
dimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate has a molecular weight of 459.52 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-2,4-dihydroquinoline-3,3-dicarboxylate is sourced from PubChem (CID 53384213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).