ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

C20H21BrClNO2 — CID 67440990

IUPACethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cc(Cl)cc(Br)c1)N2
InChIInChI=1S/C20H21BrClNO2/c1-4-25-19(24)12-5-6-17-14(7-12)11-20(2,3)18(23-17)13-8-15(21)10-16(22)9-13/h5-10,18,23H,4,11H2,1-3H3
InChIKeyMTDFLZAGJPKGLL-UHFFFAOYSA-N
MW422.75 g/mol
LogP6.01
Rot. Bonds3

About ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 67440990) has the molecular formula C20H21BrClNO2 and a molecular weight of 422.75 g/mol. Its IUPAC name is ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
PubChem CID67440990
Molecular FormulaC20H21BrClNO2
Molecular Weight422.75 g/mol
Exact Mass421.04
IUPAC Nameethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cc(Cl)cc(Br)c1)N2
InChIInChI=1S/C20H21BrClNO2/c1-4-25-19(24)12-5-6-17-14(7-12)11-20(2,3)18(23-17)13-8-15(21)10-16(22)9-13/h5-10,18,23H,4,11H2,1-3H3
InChIKeyMTDFLZAGJPKGLL-UHFFFAOYSA-N
XLogP6.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.75
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate with MolForge

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Related Compounds

ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67441427
ethyl 3,3-dimethyl-2-[3-[4-(propan-2-ylcarbamoyl)phenyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67442852
ethyl 3,3-dimethyl-2-[3-[methylcarbamoyl(propan-2-yl)amino]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
CID 123460417
2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67464672
methyl 3,3-dimethyl-2-[3-(methylsulfonylcarbamoyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67441518
methyl 2-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67439980
2-[3-(3-amino-2,2-dimethylpropyl)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 58476183
2-(4-anilinophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67458350
3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 58476279
ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate
CID 69176656
ethyl (3aR,4R,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1256641
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (CID 67440990) is ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is CCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cc(Cl)cc(Br)c1)N2.
What is the InChIKey of ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is MTDFLZAGJPKGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO2/c1-4-25-19(24)12-5-6-17-14(7-12)11-20(2,3)18(23-17)13-8-15(21)10-16(22)9-13/h5-10,18,23H,4,11H2,1-3H3.
What are the key properties of ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 422.75 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-5-chlorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 67440990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).