benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate

C22H26BrNO2 — CID 132589380

IUPACbenzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC1CCc2cc(Br)cc(C(C)C)c2N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H26BrNO2/c1-4-19-11-10-17-12-18(23)13-20(15(2)3)21(17)24(19)22(25)26-14-16-8-6-5-7-9-16/h5-9,12-13,15,19H,4,10-11,14H2,1-3H3
InChIKeyHGRCPXYCLXGHFK-UHFFFAOYSA-N
MW416.36 g/mol
LogP6.44
Rot. Bonds4

About benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589380) has the molecular formula C22H26BrNO2 and a molecular weight of 416.36 g/mol. Its IUPAC name is benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589380
Molecular FormulaC22H26BrNO2
Molecular Weight416.36 g/mol
Exact Mass415.11
IUPAC Namebenzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC1CCc2cc(Br)cc(C(C)C)c2N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H26BrNO2/c1-4-19-11-10-17-12-18(23)13-20(15(2)3)21(17)24(19)22(25)26-14-16-8-6-5-7-9-16/h5-9,12-13,15,19H,4,10-11,14H2,1-3H3
InChIKeyHGRCPXYCLXGHFK-UHFFFAOYSA-N
XLogP6.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590063
benzyl 8-bromo-6-chloro-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589332
benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589235
benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589359
benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589392
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589238
benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590177
benzyl 8-bromo-2-tert-butyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589601
benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589940
benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate
CID 106484384
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589380) is benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate is CCC1CCc2cc(Br)cc(C(C)C)c2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is HGRCPXYCLXGHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO2/c1-4-19-11-10-17-12-18(23)13-20(15(2)3)21(17)24(19)22(25)26-14-16-8-6-5-7-9-16/h5-9,12-13,15,19H,4,10-11,14H2,1-3H3.
What are the key properties of benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 416.36 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).