methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate

C19H21NO4 — CID 44825788

IUPACmethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1CC2=C(CC(C)(C)CC2=O)N(c2ccccc2)C1=O
InChIInChI=1S/C19H21NO4/c1-19(2)10-15-13(16(21)11-19)9-14(18(23)24-3)17(22)20(15)12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3
InChIKeyXDQCKBKQQQONSP-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.86
Rot. Bonds2

About methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 44825788) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID44825788
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1CC2=C(CC(C)(C)CC2=O)N(c2ccccc2)C1=O
InChIInChI=1S/C19H21NO4/c1-19(2)10-15-13(16(21)11-19)9-14(18(23)24-3)17(22)20(15)12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3
InChIKeyXDQCKBKQQQONSP-UHFFFAOYSA-N
XLogP2.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 44825788) is methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1CC2=C(CC(C)(C)CC2=O)N(c2ccccc2)C1=O.
What is the InChIKey of methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is XDQCKBKQQQONSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-19(2)10-15-13(16(21)11-19)9-14(18(23)24-3)17(22)20(15)12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3.
What are the key properties of methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-dimethyl-2,5-dioxo-1-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 44825788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).