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

C25H24FNO3 — CID 78431356

IUPAC2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CCC2)C(c2ccccc2F)C1C(=O)OCCc1ccccc1
InChIInChI=1S/C25H24FNO3/c1-16-22(25(29)30-15-14-17-8-3-2-4-9-17)23(18-10-5-6-11-19(18)26)24-20(27-16)12-7-13-21(24)28/h2-6,8-11,22-23H,7,12-15H2,1H3
InChIKeyMRRSDJPNYRBXGP-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.79
Rot. Bonds5

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

2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 78431356) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID78431356
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CCC2)C(c2ccccc2F)C1C(=O)OCCc1ccccc1
InChIInChI=1S/C25H24FNO3/c1-16-22(25(29)30-15-14-17-8-3-2-4-9-17)23(18-10-5-6-11-19(18)26)24-20(27-16)12-7-13-21(24)28/h2-6,8-11,22-23H,7,12-15H2,1H3
InChIKeyMRRSDJPNYRBXGP-UHFFFAOYSA-N
XLogP4.79
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

Ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 74719095
2-Phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2872609
2-Phenylethyl 4-(4-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2866407
2-Phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2867217
2-Phenylethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2872862
2-Phenylethyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2872905
Ethyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2863633
Ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-4,4a,7,8-tetrahydroquinoline-3-carboxylate
CID 90885317
Benzyl 4-(3-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2847412
2-Methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2863444
Butan-2-yl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2863478
2-Methylpropyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2864076

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 78431356) is 2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)CCC2)C(c2ccccc2F)C1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is MRRSDJPNYRBXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-16-22(25(29)30-15-14-17-8-3-2-4-9-17)23(18-10-5-6-11-19(18)26)24-20(27-16)12-7-13-21(24)28/h2-6,8-11,22-23H,7,12-15H2,1H3.
What are the key properties of 2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 78431356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).