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

C25H22N2O4 — CID 7835824

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate
SMILESO=C(Nc1ccccc1C(=O)OCC(=O)N1CCCc2ccccc21)c1ccccc1
InChIInChI=1S/C25H22N2O4/c28-23(27-16-8-12-18-9-4-7-15-22(18)27)17-31-25(30)20-13-5-6-14-21(20)26-24(29)19-10-2-1-3-11-19/h1-7,9-11,13-15H,8,12,16-17H2,(H,26,29)
InChIKeyPTTGRRCBRHUBMV-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.08
Rot. Bonds5

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

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate (PubChem CID 7835824) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate
PubChem CID7835824
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate
SMILESO=C(Nc1ccccc1C(=O)OCC(=O)N1CCCc2ccccc21)c1ccccc1
InChIInChI=1S/C25H22N2O4/c28-23(27-16-8-12-18-9-4-7-15-22(18)27)17-31-25(30)20-13-5-6-14-21(20)26-24(29)19-10-2-1-3-11-19/h1-7,9-11,13-15H,8,12,16-17H2,(H,26,29)
InChIKeyPTTGRRCBRHUBMV-UHFFFAOYSA-N
XLogP4.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542921
[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] 4-oxo-4-phenylbutanoate
CID 40691302
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 46644934
ethyl 2-[[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]amino]benzoate
CID 109034988
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] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 16529273
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823603
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888835
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629453
2-(3,4-dihydro-2H-quinoline-1-carbonylamino)benzoic acid
CID 21186078

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate (CID 7835824) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate is O=C(Nc1ccccc1C(=O)OCC(=O)N1CCCc2ccccc21)c1ccccc1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate?
The InChIKey is PTTGRRCBRHUBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-23(27-16-8-12-18-9-4-7-15-22(18)27)17-31-25(30)20-13-5-6-14-21(20)26-24(29)19-10-2-1-3-11-19/h1-7,9-11,13-15H,8,12,16-17H2,(H,26,29).
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-benzamidobenzoate has a molecular weight of 414.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 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] 2-benzamidobenzoate is sourced from PubChem (CID 7835824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).