[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

C21H22BrNO5 — CID 55481488

IUPAC[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2c3ccccc3CCC2C)cc(OC)c1Br
InChIInChI=1S/C21H22BrNO5/c1-13-8-9-14-6-4-5-7-16(14)23(13)19(24)12-28-21(25)15-10-17(26-2)20(22)18(11-15)27-3/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyBHXLUSQZRBZAKQ-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.99
Rot. Bonds5

About [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (PubChem CID 55481488) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
PubChem CID55481488
Molecular FormulaC21H22BrNO5
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2c3ccccc3CCC2C)cc(OC)c1Br
InChIInChI=1S/C21H22BrNO5/c1-13-8-9-14-6-4-5-7-16(14)23(13)19(24)12-28-21(25)15-10-17(26-2)20(22)18(11-15)27-3/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyBHXLUSQZRBZAKQ-UHFFFAOYSA-N
XLogP3.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18127121
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] furan-3-carboxylate
CID 46670667
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 46669682
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7416270
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55481253
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 46627369
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 7925849
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7381920
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586805
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7291483
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974671
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075553

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (CID 55481488) is [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)N2c3ccccc3CCC2C)cc(OC)c1Br.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The InChIKey is BHXLUSQZRBZAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO5/c1-13-8-9-14-6-4-5-7-16(14)23(13)19(24)12-28-21(25)15-10-17(26-2)20(22)18(11-15)27-3/h4-7,10-11,13H,8-9,12H2,1-3H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate has a molecular weight of 448.31 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is sourced from PubChem (CID 55481488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).