2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H28FNO3 — CID 2864209

IUPAC2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(F)c2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C27H28FNO3/c1-16(2)15-32-27(31)24-17(3)29-22-13-20(18-8-5-4-6-9-18)14-23(30)26(22)25(24)19-10-7-11-21(28)12-19/h4-12,16,20,25,29H,13-15H2,1-3H3
InChIKeyPUMHXNHZVUZKGS-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.39
Rot. Bonds5

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

2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2864209) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2864209
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Name2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(F)c2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C27H28FNO3/c1-16(2)15-32-27(31)24-17(3)29-22-13-20(18-8-5-4-6-9-18)14-23(30)26(22)25(24)19-10-7-11-21(28)12-19/h4-12,16,20,25,29H,13-15H2,1-3H3
InChIKeyPUMHXNHZVUZKGS-UHFFFAOYSA-N
XLogP5.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2864209) is 2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccc(F)c2)C2=C(CC(c3ccccc3)CC2=O)N1.
What is the InChIKey of 2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is PUMHXNHZVUZKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-16(2)15-32-27(31)24-17(3)29-22-13-20(18-8-5-4-6-9-18)14-23(30)26(22)25(24)19-10-7-11-21(28)12-19/h4-12,16,20,25,29H,13-15H2,1-3H3.
What are the key properties of 2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 433.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2864209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).