[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate

C21H21NO4 — CID 40691302

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate
SMILESO=C(CCC(=O)c1ccccc1)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H21NO4/c23-19(17-8-2-1-3-9-17)12-13-21(25)26-15-20(24)22-14-6-10-16-7-4-5-11-18(16)22/h1-5,7-9,11H,6,10,12-15H2
InChIKeyPJNIIUQLANXKCH-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.17
Rot. Bonds6

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate (PubChem CID 40691302) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate
PubChem CID40691302
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate
SMILESO=C(CCC(=O)c1ccccc1)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H21NO4/c23-19(17-8-2-1-3-9-17)12-13-21(25)26-15-20(24)22-14-6-10-16-7-4-5-11-18(16)22/h1-5,7-9,11H,6,10,12-15H2
InChIKeyPJNIIUQLANXKCH-UHFFFAOYSA-N
XLogP3.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-phenylacetate
CID 55319315
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7400129
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7913053
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8656223
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 7903078
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 24653007
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767831
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413223
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842352

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate (CID 40691302) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate is O=C(CCC(=O)c1ccccc1)OCC(=O)N1CCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The InChIKey is PJNIIUQLANXKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c23-19(17-8-2-1-3-9-17)12-13-21(25)26-15-20(24)22-14-6-10-16-7-4-5-11-18(16)22/h1-5,7-9,11H,6,10,12-15H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate has a molecular weight of 351.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 40691302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).