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

C18H18FNO4 — CID 2997147

IUPACmethyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccc(F)cc1
InChIInChI=1S/C18H18FNO4/c1-9-7-13-16(17(22)15(9)18(23)24-2)12(8-14(21)20-13)10-3-5-11(19)6-4-10/h3-6,9,12,15H,7-8H2,1-2H3,(H,20,21)
InChIKeyOWWUNWWEYSRQAA-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.08
Rot. Bonds2

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

methyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (PubChem CID 2997147) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID2997147
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Namemethyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccc(F)cc1
InChIInChI=1S/C18H18FNO4/c1-9-7-13-16(17(22)15(9)18(23)24-2)12(8-14(21)20-13)10-3-5-11(19)6-4-10/h3-6,9,12,15H,7-8H2,1-2H3,(H,20,21)
InChIKeyOWWUNWWEYSRQAA-UHFFFAOYSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-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 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (CID 2997147) is methyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The InChIKey is OWWUNWWEYSRQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-9-7-13-16(17(22)15(9)18(23)24-2)12(8-14(21)20-13)10-3-5-11(19)6-4-10/h3-6,9,12,15H,7-8H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
methyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate has a molecular weight of 331.34 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is sourced from PubChem (CID 2997147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).