2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H27Cl2NO3 — CID 38990130

IUPAC2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C27H27Cl2NO3/c1-16-23(26(32)33-12-11-17-7-5-4-6-8-17)24(19-10-9-18(28)13-20(19)29)25-21(30-16)14-27(2,3)15-22(25)31/h4-10,13,24,30H,11-12,14-15H2,1-3H3/t24-/m1/s1
InChIKeyJXJUWUZOISSIHE-XMMPIXPASA-N
MW484.42 g/mol
LogP6.38
Rot. Bonds5

About 2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 38990130) has the molecular formula C27H27Cl2NO3 and a molecular weight of 484.42 g/mol. Its IUPAC name is 2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID38990130
Molecular FormulaC27H27Cl2NO3
Molecular Weight484.42 g/mol
Exact Mass483.14
IUPAC Name2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C27H27Cl2NO3/c1-16-23(26(32)33-12-11-17-7-5-4-6-8-17)24(19-10-9-18(28)13-20(19)29)25-21(30-16)14-27(2,3)15-22(25)31/h4-10,13,24,30H,11-12,14-15H2,1-3H3/t24-/m1/s1
InChIKeyJXJUWUZOISSIHE-XMMPIXPASA-N
XLogP6.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

2-phenylethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122631
2-phenylethyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1110419
methyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103203
2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2866240
2-phenylethyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872905
2-phenylethyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1110369
cyclohexyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103160
2-phenylethyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110348
2-phenoxyethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2866465
2-methoxyethyl (4R)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989672
2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989652
2-ethoxyethyl (4R)-4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989347

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 38990130) is 2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is JXJUWUZOISSIHE-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27Cl2NO3/c1-16-23(26(32)33-12-11-17-7-5-4-6-8-17)24(19-10-9-18(28)13-20(19)29)25-21(30-16)14-27(2,3)15-22(25)31/h4-10,13,24,30H,11-12,14-15H2,1-3H3/t24-/m1/s1.
What are the key properties of 2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 484.42 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 38990130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).