methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

C19H21NO4 — CID 3240546

IUPACmethyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1cccc(C)c1
InChIInChI=1S/C19H21NO4/c1-10-5-4-6-12(7-10)13-9-15(21)20-14-8-11(2)16(19(23)24-3)18(22)17(13)14/h4-7,11,13,16H,8-9H2,1-3H3,(H,20,21)
InChIKeyMQFJELARWFGEHX-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.25
Rot. Bonds2

About methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (PubChem CID 3240546) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID3240546
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1cccc(C)c1
InChIInChI=1S/C19H21NO4/c1-10-5-4-6-12(7-10)13-9-15(21)20-14-8-11(2)16(19(23)24-3)18(22)17(13)14/h4-7,11,13,16H,8-9H2,1-3H3,(H,20,21)
InChIKeyMQFJELARWFGEHX-UHFFFAOYSA-N
XLogP2.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The IUPAC name of methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (CID 3240546) is methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.
What is the SMILES notation for methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The canonical SMILES for methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1cccc(C)c1.
What is the InChIKey of methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The InChIKey is MQFJELARWFGEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-10-5-4-6-12(7-10)13-9-15(21)20-14-8-11(2)16(19(23)24-3)18(22)17(13)14/h4-7,11,13,16H,8-9H2,1-3H3,(H,20,21).
What are the key properties of methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is sourced from PubChem (CID 3240546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).