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

C21H19N3O3 — CID 23859993

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C21H19N3O3/c25-19(24-13-3-5-15-4-1-2-6-18(15)24)14-27-21(26)17-9-7-16(8-10-17)20-22-11-12-23-20/h1-2,4,6-12H,3,5,13-14H2,(H,22,23)
InChIKeyYTOGSCBKRRCPCM-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.21
Rot. Bonds4

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

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate (PubChem CID 23859993) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
PubChem CID23859993
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C21H19N3O3/c25-19(24-13-3-5-15-4-1-2-6-18(15)24)14-27-21(26)17-9-7-16(8-10-17)20-22-11-12-23-20/h1-2,4,6-12H,3,5,13-14H2,(H,22,23)
InChIKeyYTOGSCBKRRCPCM-UHFFFAOYSA-N
XLogP3.21
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate (CID 23859993) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate is O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate?
The InChIKey is YTOGSCBKRRCPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-19(24-13-3-5-15-4-1-2-6-18(15)24)14-27-21(26)17-9-7-16(8-10-17)20-22-11-12-23-20/h1-2,4,6-12H,3,5,13-14H2,(H,22,23).
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate has a molecular weight of 361.40 g/mol, XLogP of 3.21, 4 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] 4-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23859993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).