methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate

C29H25BrF3NO2 — CID 77264583

IUPACmethyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate
SMILESCCCC(c1ccc(C(=O)OC)cc1)C(c1ccc(Br)cc1)c1cnc2cc(C(F)(F)F)ccc2c1
InChIInChI=1S/C29H25BrF3NO2/c1-3-4-25(18-5-7-20(8-6-18)28(35)36-2)27(19-10-13-24(30)14-11-19)22-15-21-9-12-23(29(31,32)33)16-26(21)34-17-22/h5-17,25,27H,3-4H2,1-2H3
InChIKeyDOQKCZNCJFGRBV-UHFFFAOYSA-N
MW556.42 g/mol
LogP8.52
Rot. Bonds7

About methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate

methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate (PubChem CID 77264583) has the molecular formula C29H25BrF3NO2 and a molecular weight of 556.42 g/mol. Its IUPAC name is methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate
PubChem CID77264583
Molecular FormulaC29H25BrF3NO2
Molecular Weight556.42 g/mol
Exact Mass555.10
IUPAC Namemethyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate
SMILESCCCC(c1ccc(C(=O)OC)cc1)C(c1ccc(Br)cc1)c1cnc2cc(C(F)(F)F)ccc2c1
InChIInChI=1S/C29H25BrF3NO2/c1-3-4-25(18-5-7-20(8-6-18)28(35)36-2)27(19-10-13-24(30)14-11-19)22-15-21-9-12-23(29(31,32)33)16-26(21)34-17-22/h5-17,25,27H,3-4H2,1-2H3
InChIKeyDOQKCZNCJFGRBV-UHFFFAOYSA-N
XLogP8.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate with MolForge

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Related Compounds

methyl 3-bromoquinoline-7-carboxylate
CID 117100290
N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
CID 87480063
methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate
CID 58560980
methyl 6-(trifluoromethyl)quinoline-2-carboxylate
CID 82245392
dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate
CID 23477154
ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate
CID 67983601
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate
CID 155193906
methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate
CID 144690968
7-propan-2-yl-3-(trifluoromethyl)quinoline
CID 59352046
4-(cyclohexylmethylamino)-N-[7-(trifluoromethyl)quinolin-3-yl]benzamide
CID 66815439

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate?
The IUPAC name of methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate (CID 77264583) is methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate is CCCC(c1ccc(C(=O)OC)cc1)C(c1ccc(Br)cc1)c1cnc2cc(C(F)(F)F)ccc2c1.
What is the InChIKey of methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate?
The InChIKey is DOQKCZNCJFGRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrF3NO2/c1-3-4-25(18-5-7-20(8-6-18)28(35)36-2)27(19-10-13-24(30)14-11-19)22-15-21-9-12-23(29(31,32)33)16-26(21)34-17-22/h5-17,25,27H,3-4H2,1-2H3.
What are the key properties of methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate?
methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate has a molecular weight of 556.42 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate is sourced from PubChem (CID 77264583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).