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

C21H23Cl2NO3 — CID 10993226

IUPACethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2NO3/c1-5-27-20(26)16-11(2)24-15-8-9-21(3,4)19(25)18(15)17(16)13-7-6-12(22)10-14(13)23/h6-7,10,17,24H,5,8-9H2,1-4H3
InChIKeyKFJNGTSEQPNZMC-UHFFFAOYSA-N
MW408.33 g/mol
LogP5.16
Rot. Bonds3

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

ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 10993226) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID10993226
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Nameethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2NO3/c1-5-27-20(26)16-11(2)24-15-8-9-21(3,4)19(25)18(15)17(16)13-7-6-12(22)10-14(13)23/h6-7,10,17,24H,5,8-9H2,1-4H3
InChIKeyKFJNGTSEQPNZMC-UHFFFAOYSA-N
XLogP5.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099567
ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11846279
ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 139084878
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2764050
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11846111
ethyl (4S)-4-(2,4-dichlorophenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099630
methyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103203
diethyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98128172
2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38990130
(4-methoxyphenyl)methyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864019
methyl 2,6,6-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11823986

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (CID 10993226) is ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is KFJNGTSEQPNZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-5-27-20(26)16-11(2)24-15-8-9-21(3,4)19(25)18(15)17(16)13-7-6-12(22)10-14(13)23/h6-7,10,17,24H,5,8-9H2,1-4H3.
What are the key properties of ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 408.33 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 10993226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).