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

C26H25BrFNO2 — CID 132590063

IUPACbenzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)c1cc(Br)cc2c1N(C(=O)OCc1ccccc1)C(c1ccc(F)cc1)CC2
InChIInChI=1S/C26H25BrFNO2/c1-17(2)23-15-21(27)14-20-10-13-24(19-8-11-22(28)12-9-19)29(25(20)23)26(30)31-16-18-6-4-3-5-7-18/h3-9,11-12,14-15,17,24H,10,13,16H2,1-2H3
InChIKeyVLOWVMSWQYCMNE-UHFFFAOYSA-N
MW482.39 g/mol
LogP7.54
Rot. Bonds4

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

benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132590063) has the molecular formula C26H25BrFNO2 and a molecular weight of 482.39 g/mol. Its IUPAC name is benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132590063
Molecular FormulaC26H25BrFNO2
Molecular Weight482.39 g/mol
Exact Mass481.11
IUPAC Namebenzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)c1cc(Br)cc2c1N(C(=O)OCc1ccccc1)C(c1ccc(F)cc1)CC2
InChIInChI=1S/C26H25BrFNO2/c1-17(2)23-15-21(27)14-20-10-13-24(19-8-11-22(28)12-9-19)29(25(20)23)26(30)31-16-18-6-4-3-5-7-18/h3-9,11-12,14-15,17,24H,10,13,16H2,1-2H3
InChIKeyVLOWVMSWQYCMNE-UHFFFAOYSA-N
XLogP7.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589380
benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590041
benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589940
benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590177
benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589235
benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590126
benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590024
benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590252
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
benzyl 7-bromo-6-fluoro-2-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590308
benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589359
benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135283968

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132590063) is benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)c1cc(Br)cc2c1N(C(=O)OCc1ccccc1)C(c1ccc(F)cc1)CC2.
What is the InChIKey of benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is VLOWVMSWQYCMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrFNO2/c1-17(2)23-15-21(27)14-20-10-13-24(19-8-11-22(28)12-9-19)29(25(20)23)26(30)31-16-18-6-4-3-5-7-18/h3-9,11-12,14-15,17,24H,10,13,16H2,1-2H3.
What are the key properties of benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 482.39 g/mol, XLogP of 7.54, 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-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132590063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).