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

C31H27ClFNO3 — CID 7090181

IUPAC2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H](c2ccccc2F)C1C(=O)OCCc1ccccc1
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/h2-14,22,28-29H,15-18H2,1H3/t22-,28?,29+/m0/s1
InChIKeyZDPIUGONTLJPPP-MVAUJPHFSA-N
MW516.01 g/mol
LogP6.84
Rot. Bonds6

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

2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7090181) has the molecular formula C31H27ClFNO3 and a molecular weight of 516.01 g/mol. Its IUPAC name is 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7090181
Molecular FormulaC31H27ClFNO3
Molecular Weight516.01 g/mol
Exact Mass515.17
IUPAC Name2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H](c2ccccc2F)C1C(=O)OCCc1ccccc1
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/h2-14,22,28-29H,15-18H2,1H3/t22-,28?,29+/m0/s1
InChIKeyZDPIUGONTLJPPP-MVAUJPHFSA-N
XLogP6.84
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.01
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-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

2-methoxyethyl 7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 74712359
2-phenylethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090237
2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7084116
2-methoxyethyl (4R,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088696
methyl (4S,7R)-4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7459992
ethyl (4R,7S)-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089906
ethyl (4S,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966655
2-phenylethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7084424
2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909876
methyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089859
ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909706
2-phenylethyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967766

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7090181) is 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H](c2ccccc2F)C1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is ZDPIUGONTLJPPP-MVAUJPHFSA-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/h2-14,22,28-29H,15-18H2,1H3/t22-,28?,29+/m0/s1.
What are the key properties of 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 516.01 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7090181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).