ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate

C21H22ClNO3 — CID 95860570

IUPACethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1c2ccccc2[C@](C)(c2ccc(Cl)cc2)C[C@@H]1C
InChIInChI=1S/C21H22ClNO3/c1-4-26-20(25)19(24)23-14(2)13-21(3,15-9-11-16(22)12-10-15)17-7-5-6-8-18(17)23/h5-12,14H,4,13H2,1-3H3/t14-,21-/m0/s1
InChIKeyYERXPQIIAPFWCY-QKKBWIMNSA-N
MW371.86 g/mol
LogP4.33
Rot. Bonds2

About ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate

ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate (PubChem CID 95860570) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate
PubChem CID95860570
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Nameethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1c2ccccc2[C@](C)(c2ccc(Cl)cc2)C[C@@H]1C
InChIInChI=1S/C21H22ClNO3/c1-4-26-20(25)19(24)23-14(2)13-21(3,15-9-11-16(22)12-10-15)17-7-5-6-8-18(17)23/h5-12,14H,4,13H2,1-3H3/t14-,21-/m0/s1
InChIKeyYERXPQIIAPFWCY-QKKBWIMNSA-N
XLogP4.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate with MolForge

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Related Compounds

ethyl 2-oxo-2-[(4S)-2,2,4,7-tetramethyl-4-phenyl-3H-quinolin-1-yl]acetate
CID 7298133
1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 3788442
[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-phenylmethanone
CID 3124468
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589496
ethyl (2R,6R)-2,6-bis(4-chlorophenyl)-2',4-dioxospiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 53381092
ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 3597509
1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 1349679
[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-(4-fluorophenyl)methanone
CID 3721009
4-(4-chlorophenyl)-1,2,2,4-tetramethyl-3H-quinoline
CID 162787257
ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate
CID 40961208
ethyl (1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 13091238

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate (CID 95860570) is ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1c2ccccc2[C@](C)(c2ccc(Cl)cc2)C[C@@H]1C.
What is the InChIKey of ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate?
The InChIKey is YERXPQIIAPFWCY-QKKBWIMNSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-4-26-20(25)19(24)23-14(2)13-21(3,15-9-11-16(22)12-10-15)17-7-5-6-8-18(17)23/h5-12,14H,4,13H2,1-3H3/t14-,21-/m0/s1.
What are the key properties of ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate?
ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate has a molecular weight of 371.86 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4S)-4-(4-chlorophenyl)-2,4-dimethyl-2,3-dihydroquinolin-1-yl]-2-oxoacetate is sourced from PubChem (CID 95860570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).