benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate

C24H20BrCl2NO3 — CID 132589979

IUPACbenzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cc(Br)c(Cl)c2c1N(C(=O)OCc1ccccc1)C(c1ccccc1Cl)CC2
InChIInChI=1S/C24H20BrCl2NO3/c1-30-21-13-18(25)22(27)17-11-12-20(16-9-5-6-10-19(16)26)28(23(17)21)24(29)31-14-15-7-3-2-4-8-15/h2-10,13,20H,11-12,14H2,1H3
InChIKeySEYGRSNOJAZKEK-UHFFFAOYSA-N
MW521.24 g/mol
LogP7.60
Rot. Bonds4

About benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589979) has the molecular formula C24H20BrCl2NO3 and a molecular weight of 521.24 g/mol. Its IUPAC name is benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589979
Molecular FormulaC24H20BrCl2NO3
Molecular Weight521.24 g/mol
Exact Mass519.00
IUPAC Namebenzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cc(Br)c(Cl)c2c1N(C(=O)OCc1ccccc1)C(c1ccccc1Cl)CC2
InChIInChI=1S/C24H20BrCl2NO3/c1-30-21-13-18(25)22(27)17-11-12-20(16-9-5-6-10-19(16)26)28(23(17)21)24(29)31-14-15-7-3-2-4-8-15/h2-10,13,20H,11-12,14H2,1H3
InChIKeySEYGRSNOJAZKEK-UHFFFAOYSA-N
XLogP7.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.24
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589985
benzyl 7-bromo-2-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590302
benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590117
benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590252
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 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589392
benzyl 8-bromo-6-chloro-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589332
benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589238
benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589553
tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590005
benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590126

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589979) is benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is COc1cc(Br)c(Cl)c2c1N(C(=O)OCc1ccccc1)C(c1ccccc1Cl)CC2.
What is the InChIKey of benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is SEYGRSNOJAZKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrCl2NO3/c1-30-21-13-18(25)22(27)17-11-12-20(16-9-5-6-10-19(16)26)28(23(17)21)24(29)31-14-15-7-3-2-4-8-15/h2-10,13,20H,11-12,14H2,1H3.
What are the key properties of benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 521.24 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).