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

C31H28FNO4 — CID 38989794

IUPAC2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C31H28FNO4/c1-20-28(31(35)37-17-16-36-25-10-6-3-7-11-25)29(22-12-14-24(32)15-13-22)30-26(33-20)18-23(19-27(30)34)21-8-4-2-5-9-21/h2-15,23,29,33H,16-19H2,1H3/t23-,29+/m1/s1
InChIKeyLJPCENZEOYADGG-BTYSJIOQSA-N
MW497.57 g/mol
LogP5.81
Rot. Bonds7

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

2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 38989794) has the molecular formula C31H28FNO4 and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID38989794
Molecular FormulaC31H28FNO4
Molecular Weight497.57 g/mol
Exact Mass497.20
IUPAC Name2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C31H28FNO4/c1-20-28(31(35)37-17-16-36-25-10-6-3-7-11-25)29(22-12-14-24(32)15-13-22)30-26(33-20)18-23(19-27(30)34)21-8-4-2-5-9-21/h2-15,23,29,33H,16-19H2,1H3/t23-,29+/m1/s1
InChIKeyLJPCENZEOYADGG-BTYSJIOQSA-N
XLogP5.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864025
2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120661
2-phenoxyethyl 7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864457
2-phenoxyethyl (4R,7R)-4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94855911
2-phenoxyethyl 4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864331
2-phenoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120303
2-phenoxyethyl (4S,7S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399354
2-phenoxyethyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120597
2-phenoxyethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120596
ethyl (4S,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28595532
propyl 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 68595604
2-methoxyethyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120604

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 38989794) is 2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1.
What is the InChIKey of 2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is LJPCENZEOYADGG-BTYSJIOQSA-N. The full InChI is InChI=1S/C31H28FNO4/c1-20-28(31(35)37-17-16-36-25-10-6-3-7-11-25)29(22-12-14-24(32)15-13-22)30-26(33-20)18-23(19-27(30)34)21-8-4-2-5-9-21/h2-15,23,29,33H,16-19H2,1H3/t23-,29+/m1/s1.
What are the key properties of 2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 38989794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).