benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C25H24BrNO3 — CID 132589940

IUPACbenzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1ccc(C2CCc3cc(C)cc(Br)c3N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H24BrNO3/c1-17-14-20-10-13-23(19-8-11-21(29-2)12-9-19)27(24(20)22(26)15-17)25(28)30-16-18-6-4-3-5-7-18/h3-9,11-12,14-15,23H,10,13,16H2,1-2H3
InChIKeyHEABQERIIFUQMM-UHFFFAOYSA-N
MW466.38 g/mol
LogP6.60
Rot. Bonds4

About benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589940) has the molecular formula C25H24BrNO3 and a molecular weight of 466.38 g/mol. Its IUPAC name is benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589940
Molecular FormulaC25H24BrNO3
Molecular Weight466.38 g/mol
Exact Mass465.09
IUPAC Namebenzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1ccc(C2CCc3cc(C)cc(Br)c3N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H24BrNO3/c1-17-14-20-10-13-23(19-8-11-21(29-2)12-9-19)27(24(20)22(26)15-17)25(28)30-16-18-6-4-3-5-7-18/h3-9,11-12,14-15,23H,10,13,16H2,1-2H3
InChIKeyHEABQERIIFUQMM-UHFFFAOYSA-N
XLogP6.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590252
benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590063
benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590041
benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590024
benzyl 8-bromo-6-chloro-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589332
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084082
benzyl (2R)-6-chloro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 34177913
benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590126
benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589601
benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590117
benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590177

Frequently Asked Questions

What is the IUPAC name of benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589940) is benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COc1ccc(C2CCc3cc(C)cc(Br)c3N2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is HEABQERIIFUQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO3/c1-17-14-20-10-13-23(19-8-11-21(29-2)12-9-19)27(24(20)22(26)15-17)25(28)30-16-18-6-4-3-5-7-18/h3-9,11-12,14-15,23H,10,13,16H2,1-2H3.
What are the key properties of benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 466.38 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).