(1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate

C20H21NO3 — CID 645583

IUPAC(1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate
SMILESCC(=O)OC1CC(C)N(C(=O)c2ccccc2)c2ccc(C)cc21
InChIInChI=1S/C20H21NO3/c1-13-9-10-18-17(11-13)19(24-15(3)22)12-14(2)21(18)20(23)16-7-5-4-6-8-16/h4-11,14,19H,12H2,1-3H3
InChIKeyMADSTIMKHBTMDS-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.04
Rot. Bonds2

About (1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate

(1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate (PubChem CID 645583) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate.

Molecular Properties

Compound Name(1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate
PubChem CID645583
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate
SMILESCC(=O)OC1CC(C)N(C(=O)c2ccccc2)c2ccc(C)cc21
InChIInChI=1S/C20H21NO3/c1-13-9-10-18-17(11-13)19(24-15(3)22)12-14(2)21(18)20(23)16-7-5-4-6-8-16/h4-11,14,19H,12H2,1-3H3
InChIKeyMADSTIMKHBTMDS-UHFFFAOYSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate?
The IUPAC name of (1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate (CID 645583) is (1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate.
What is the SMILES notation for (1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate?
The canonical SMILES for (1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate is CC(=O)OC1CC(C)N(C(=O)c2ccccc2)c2ccc(C)cc21.
What is the InChIKey of (1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate?
The InChIKey is MADSTIMKHBTMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-9-10-18-17(11-13)19(24-15(3)22)12-14(2)21(18)20(23)16-7-5-4-6-8-16/h4-11,14,19H,12H2,1-3H3.
What are the key properties of (1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate?
(1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate has a molecular weight of 323.39 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl) acetate is sourced from PubChem (CID 645583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).