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

C22H26BrNO3 — CID 3103140

IUPACethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1
InChIInChI=1S/C22H26BrNO3/c1-5-15-20(21(26)27-6-2)18(13-7-9-14(23)10-8-13)19-16(24-15)11-22(3,4)12-17(19)25/h7-10,18,24H,5-6,11-12H2,1-4H3
InChIKeyWGTIFUWEMHRDIA-UHFFFAOYSA-N
MW432.36 g/mol
LogP5.01
Rot. Bonds4

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

ethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3103140) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID3103140
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Nameethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1
InChIInChI=1S/C22H26BrNO3/c1-5-15-20(21(26)27-6-2)18(13-7-9-14(23)10-8-13)19-16(24-15)11-22(3,4)12-17(19)25/h7-10,18,24H,5-6,11-12H2,1-4H3
InChIKeyWGTIFUWEMHRDIA-UHFFFAOYSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-phenyl-, ethyl ester
CID 202803
4-(4-BR-PH)-2,6-Dimethyl-1,4-2H-pyridine-3,5-dicarboxylic acid diethyl ester
CID 988635
Ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2828582
Dimethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 983455
3,5-Diethyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1112394
Methyl 4-(4-tert-butylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3645030
(9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 9951678
8-(3-Bromo-4-fluorophenyl)-11-oxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 10110168
(9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 10156478
10-(3-bromo-4-fluorophenyl)-4,5,6,7,8,10-hexahydro-3H-pyrano[4,3-b]quinoline-1,9-dione
CID 11188503
Ethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 44135961
Ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 58512904

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 3103140) is ethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is WGTIFUWEMHRDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO3/c1-5-15-20(21(26)27-6-2)18(13-7-9-14(23)10-8-13)19-16(24-15)11-22(3,4)12-17(19)25/h7-10,18,24H,5-6,11-12H2,1-4H3.
What are the key properties of ethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 432.36 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3103140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).