benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate

C24H21BrClNO3 — CID 132590252

IUPACbenzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cc2c(cc1Br)N(C(=O)OCc1ccccc1)C(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C24H21BrClNO3/c1-29-23-13-18-9-12-21(17-7-10-19(26)11-8-17)27(22(18)14-20(23)25)24(28)30-15-16-5-3-2-4-6-16/h2-8,10-11,13-14,21H,9,12,15H2,1H3
InChIKeyRKWDQMPLGXKOTB-UHFFFAOYSA-N
MW486.79 g/mol
LogP6.94
Rot. Bonds4

About benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132590252) has the molecular formula C24H21BrClNO3 and a molecular weight of 486.79 g/mol. Its IUPAC name is benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132590252
Molecular FormulaC24H21BrClNO3
Molecular Weight486.79 g/mol
Exact Mass485.04
IUPAC Namebenzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cc2c(cc1Br)N(C(=O)OCc1ccccc1)C(c1ccc(Cl)cc1)CC2
InChIInChI=1S/C24H21BrClNO3/c1-29-23-13-18-9-12-21(17-7-10-19(26)11-8-17)27(22(18)14-20(23)25)24(28)30-15-16-5-3-2-4-6-16/h2-8,10-11,13-14,21H,9,12,15H2,1H3
InChIKeyRKWDQMPLGXKOTB-UHFFFAOYSA-N
XLogP6.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.79
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590117
benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590041
benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589238
benzyl 7-bromo-2-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590302
benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589940
benzyl 7-bromo-6-fluoro-2-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590308
benzyl (2R)-6-chloro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 34177913
benzyl 8-bromo-6-chloro-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589332
benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589979
benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590126
tert-butyl 6-bromo-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590152
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661

Frequently Asked Questions

What is the IUPAC name of benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132590252) is benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is COc1cc2c(cc1Br)N(C(=O)OCc1ccccc1)C(c1ccc(Cl)cc1)CC2.
What is the InChIKey of benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is RKWDQMPLGXKOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClNO3/c1-29-23-13-18-9-12-21(17-7-10-19(26)11-8-17)27(22(18)14-20(23)25)24(28)30-15-16-5-3-2-4-6-16/h2-8,10-11,13-14,21H,9,12,15H2,1H3.
What are the key properties of benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 486.79 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132590252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).