methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H24FNO4 — CID 3295512

IUPACmethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(F)cc3)C2)C1c1ccc2c(c1)CCO2
InChIInChI=1S/C26H24FNO4/c1-14-23(26(30)31-2)24(17-5-8-22-16(11-17)9-10-32-22)25-20(28-14)12-18(13-21(25)29)15-3-6-19(27)7-4-15/h3-8,11,18,24,28H,9-10,12-13H2,1-2H3
InChIKeyQPFIUEOUPWNZOL-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.30
Rot. Bonds3

About methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3295512) has the molecular formula C26H24FNO4 and a molecular weight of 433.48 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3295512
Molecular FormulaC26H24FNO4
Molecular Weight433.48 g/mol
Exact Mass433.17
IUPAC Namemethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(F)cc3)C2)C1c1ccc2c(c1)CCO2
InChIInChI=1S/C26H24FNO4/c1-14-23(26(30)31-2)24(17-5-8-22-16(11-17)9-10-32-22)25-20(28-14)12-18(13-21(25)29)15-3-6-19(27)7-4-15/h3-8,11,18,24,28H,9-10,12-13H2,1-2H3
InChIKeyQPFIUEOUPWNZOL-UHFFFAOYSA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

methyl (4S,7R)-7-(4-fluorophenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1305018
methyl (4R,7S)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158365
methyl (4S,7S)-7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361737
methyl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098445
methyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098448
methyl (4R,7R)-7-(4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51408860
methyl (4R,7R)-4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007428
methyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138051
methyl (4S,7S)-4-(2-chlorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28850602
methyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110584
methyl (4S,7S)-4-(3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113071
methyl (4S,7S)-7-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110281

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3295512) is methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(F)cc3)C2)C1c1ccc2c(c1)CCO2.
What is the InChIKey of methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is QPFIUEOUPWNZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4/c1-14-23(26(30)31-2)24(17-5-8-22-16(11-17)9-10-32-22)25-20(28-14)12-18(13-21(25)29)15-3-6-19(27)7-4-15/h3-8,11,18,24,28H,9-10,12-13H2,1-2H3.
What are the key properties of methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 433.48 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3295512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).