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

C21H24ClNO3 — CID 11840251

IUPACethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
SMILESCCOC(=O)C1=C(C)C(c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C21H24ClNO3/c1-5-26-20(25)19-12(2)17(13-8-6-7-9-14(13)22)18-15(23-19)10-21(3,4)11-16(18)24/h6-9,17,23H,5,10-11H2,1-4H3
InChIKeyPWAZDXWQDRIJAP-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.51
Rot. Bonds3

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

ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate (PubChem CID 11840251) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
PubChem CID11840251
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Nameethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
SMILESCCOC(=O)C1=C(C)C(c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C21H24ClNO3/c1-5-26-20(25)19-12(2)17(13-8-6-7-9-14(13)22)18-15(23-19)10-21(3,4)11-16(18)24/h6-9,17,23H,5,10-11H2,1-4H3
InChIKeyPWAZDXWQDRIJAP-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

ethane;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018509
ethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3106017
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11612291
cyclopentyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099665
ethyl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099400
ethyl (4R)-2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51614399
ethyl 4-(2-cyanophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 101482687
ethyl (4R)-2-ethyl-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099396
9-(2-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-3H-furo[3,4-b]quinoline-1,8-dione;ethane
CID 143018500
2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989384
(4R)-4-(2-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136728446

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate (CID 11840251) is ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate is CCOC(=O)C1=C(C)C(c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate?
The InChIKey is PWAZDXWQDRIJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-5-26-20(25)19-12(2)17(13-8-6-7-9-14(13)22)18-15(23-19)10-21(3,4)11-16(18)24/h6-9,17,23H,5,10-11H2,1-4H3.
What are the key properties of ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate?
ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate has a molecular weight of 373.88 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 11840251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).