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

C18H19NO4 — CID 3241976

IUPACmethyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccccc1
InChIInChI=1S/C18H19NO4/c1-10-8-13-16(17(21)15(10)18(22)23-2)12(9-14(20)19-13)11-6-4-3-5-7-11/h3-7,10,12,15H,8-9H2,1-2H3,(H,19,20)
InChIKeyMJVVGYPTALETFP-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.94
Rot. Bonds2

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

methyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (PubChem CID 3241976) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID3241976
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccccc1
InChIInChI=1S/C18H19NO4/c1-10-8-13-16(17(21)15(10)18(22)23-2)12(9-14(20)19-13)11-6-4-3-5-7-11/h3-7,10,12,15H,8-9H2,1-2H3,(H,19,20)
InChIKeyMJVVGYPTALETFP-UHFFFAOYSA-N
XLogP1.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The IUPAC name of methyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (CID 3241976) is methyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.
What is the SMILES notation for methyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The canonical SMILES for methyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccccc1.
What is the InChIKey of methyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The InChIKey is MJVVGYPTALETFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-10-8-13-16(17(21)15(10)18(22)23-2)12(9-14(20)19-13)11-6-4-3-5-7-11/h3-7,10,12,15H,8-9H2,1-2H3,(H,19,20).
What are the key properties of methyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
methyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is sourced from PubChem (CID 3241976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).