3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid

C16H16BrNO4 — CID 167448655

IUPAC3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid
SMILESCCOC(=O)c1c(C)nc2c(Br)cccc2c1CCC(=O)O
InChIInChI=1S/C16H16BrNO4/c1-3-22-16(21)14-9(2)18-15-11(5-4-6-12(15)17)10(14)7-8-13(19)20/h4-6H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyICUMORDKNHYDSL-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.50
Rot. Bonds5

About 3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid

3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid (PubChem CID 167448655) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is 3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid
PubChem CID167448655
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid
SMILESCCOC(=O)c1c(C)nc2c(Br)cccc2c1CCC(=O)O
InChIInChI=1S/C16H16BrNO4/c1-3-22-16(21)14-9(2)18-15-11(5-4-6-12(15)17)10(14)7-8-13(19)20/h4-6H,3,7-8H2,1-2H3,(H,19,20)
InChIKeyICUMORDKNHYDSL-UHFFFAOYSA-N
XLogP3.50
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-4-pentylquinoline-3-carboxylate
CID 45141729
3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid
CID 134648712
3-(8-bromo-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid
CID 84645270
1-bromonaphthalene;ethyl acetate
CID 174701455
3-(2-ethoxy-6-ethoxycarbonylphenyl)propanoic acid
CID 134644738
3-(2-amino-6-bromophenyl)propanoic acid
CID 83853286
ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate
CID 167448688
3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid
CID 54569391
ethyl 3-amino-1-bromoisoquinoline-4-carboxylate
CID 14472958
ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 67316463
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-bromo-6-hydrazinylbenzoate
CID 131011841

Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid?
The IUPAC name of 3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid (CID 167448655) is 3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid.
What is the SMILES notation for 3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid?
The canonical SMILES for 3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid is CCOC(=O)c1c(C)nc2c(Br)cccc2c1CCC(=O)O.
What is the InChIKey of 3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid?
The InChIKey is ICUMORDKNHYDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-3-22-16(21)14-9(2)18-15-11(5-4-6-12(15)17)10(14)7-8-13(19)20/h4-6H,3,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid?
3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid has a molecular weight of 366.21 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid is sourced from PubChem (CID 167448655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).