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

C20H21NO3 — CID 2715808

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1C
InChIInChI=1S/C20H21NO3/c1-14-9-10-17(12-15(14)2)20(23)24-13-19(22)21-11-5-7-16-6-3-4-8-18(16)21/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3
InChIKeyKVGVTXFPWZTBCH-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.44
Rot. Bonds3

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

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 2715808) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID2715808
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1C
InChIInChI=1S/C20H21NO3/c1-14-9-10-17(12-15(14)2)20(23)24-13-19(22)21-11-5-7-16-6-3-4-8-18(16)21/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3
InChIKeyKVGVTXFPWZTBCH-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate (CID 2715808) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1C.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is KVGVTXFPWZTBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-9-10-17(12-15(14)2)20(23)24-13-19(22)21-11-5-7-16-6-3-4-8-18(16)21/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate has a molecular weight of 323.39 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 2715808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).