4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate

C13H14NO3- — CID 3663082

IUPAC4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C13H15NO3/c15-12(7-8-13(16)17)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6H,3,5,7-9H2,(H,16,17)/p-1
InChIKeyDNKIZDFFMHNPNH-UHFFFAOYSA-M
MW232.26 g/mol
LogP0.50
Rot. Bonds3

About 4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate

4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate (PubChem CID 3663082) has the molecular formula C13H14NO3- and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate
PubChem CID3663082
Molecular FormulaC13H14NO3-
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C13H15NO3/c15-12(7-8-13(16)17)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6H,3,5,7-9H2,(H,16,17)/p-1
InChIKeyDNKIZDFFMHNPNH-UHFFFAOYSA-M
XLogP0.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
3-cyclohexyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 2300886
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
3-(2,6-dichlorophenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 100601838
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)propan-1-one
CID 110342860
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
4-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butan-1-one;hydrochloride
CID 119294298
5-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-4-methylpentan-1-one
CID 82683241
4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]pyrazolidine-3,5-dione
CID 110703723

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate (CID 3663082) is 4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate is O=C([O-])CCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate?
The InChIKey is DNKIZDFFMHNPNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15NO3/c15-12(7-8-13(16)17)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6H,3,5,7-9H2,(H,16,17)/p-1.
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate?
4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate has a molecular weight of 232.26 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 3663082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).