2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C31H27ClFNO3 — CID 38989752

IUPAC2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1
InChIInChI=1S/C31H27ClFNO3/c1-19-28(31(36)37-16-15-20-7-3-2-4-8-20)29(24-9-5-6-10-25(24)33)30-26(34-19)17-22(18-27(30)35)21-11-13-23(32)14-12-21/h2-14,22,29,34H,15-18H2,1H3/t22-,29+/m0/s1
InChIKeyRHGXARMWCLVIED-PZGXJGMVSA-N
MW516.01 g/mol
LogP6.63
Rot. Bonds6

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

2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 38989752) has the molecular formula C31H27ClFNO3 and a molecular weight of 516.01 g/mol. Its IUPAC name is 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID38989752
Molecular FormulaC31H27ClFNO3
Molecular Weight516.01 g/mol
Exact Mass515.17
IUPAC Name2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1
InChIInChI=1S/C31H27ClFNO3/c1-19-28(31(36)37-16-15-20-7-3-2-4-8-20)29(24-9-5-6-10-25(24)33)30-26(34-19)17-22(18-27(30)35)21-11-13-23(32)14-12-21/h2-14,22,29,34H,15-18H2,1H3/t22-,29+/m0/s1
InChIKeyRHGXARMWCLVIED-PZGXJGMVSA-N
XLogP6.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.01
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-ethylsulfanylethyl 7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863539
2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120650
2-phenylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98052860
2-phenylethyl (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084604
ethyl (4S,7S)-4-(2-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110254
2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 92907423
2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864932
ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399263
propyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864216
2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864097
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

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 38989752) is 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1.
What is the InChIKey of 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is RHGXARMWCLVIED-PZGXJGMVSA-N. The full InChI is InChI=1S/C31H27ClFNO3/c1-19-28(31(36)37-16-15-20-7-3-2-4-8-20)29(24-9-5-6-10-25(24)33)30-26(34-19)17-22(18-27(30)35)21-11-13-23(32)14-12-21/h2-14,22,29,34H,15-18H2,1H3/t22-,29+/m0/s1.
What are the key properties of 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 516.01 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 38989752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).