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

C19H19BrClNO2 — CID 70495304

IUPACmethyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)CC(c1cc(Br)ccc1Cl)N2
InChIInChI=1S/C19H19BrClNO2/c1-19(2)10-17(13-9-12(20)5-6-15(13)21)22-16-7-4-11(8-14(16)19)18(23)24-3/h4-9,17,22H,10H2,1-3H3
InChIKeyDQMWMCCTEWFBTC-UHFFFAOYSA-N
MW408.72 g/mol
LogP5.72
Rot. Bonds2

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

methyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate (PubChem CID 70495304) has the molecular formula C19H19BrClNO2 and a molecular weight of 408.72 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate
PubChem CID70495304
Molecular FormulaC19H19BrClNO2
Molecular Weight408.72 g/mol
Exact Mass407.03
IUPAC Namemethyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)CC(c1cc(Br)ccc1Cl)N2
InChIInChI=1S/C19H19BrClNO2/c1-19(2)10-17(13-9-12(20)5-6-15(13)21)22-16-7-4-11(8-14(16)19)18(23)24-3/h4-9,17,22H,10H2,1-3H3
InChIKeyDQMWMCCTEWFBTC-UHFFFAOYSA-N
XLogP5.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl 2-(5-bromo-2-methylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate
CID 70496690
2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
CID 66587554
2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide
CID 141338197
methyl 2-(2,4-difluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopropane]-6-carboxylate
CID 71742422
(2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
CID 124559702
ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate
CID 70497821
methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67441602
methyl (1R,9S)-10-(4-bromo-2-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168256
(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate
CID 7956906
methyl 2-(3-bromo-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67441305
methyl 4-[(3aR,4S,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7237228
methyl 4-chloro-3-hydroxybenzoate
CID 11819787

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of methyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate (CID 70495304) is methyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for methyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate is COC(=O)c1ccc2c(c1)C(C)(C)CC(c1cc(Br)ccc1Cl)N2.
What is the InChIKey of methyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is DQMWMCCTEWFBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO2/c1-19(2)10-17(13-9-12(20)5-6-15(13)21)22-16-7-4-11(8-14(16)19)18(23)24-3/h4-9,17,22H,10H2,1-3H3.
What are the key properties of methyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate?
methyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 408.72 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 70495304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).