ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate

C21H19NO3 — CID 176908700

IUPACethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)cc(C)c2cc1C(=O)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-4-25-21(24)19-17(20(23)15-8-6-5-7-9-15)12-16-14(3)10-13(2)11-18(16)22-19/h5-12H,4H2,1-3H3
InChIKeyMWPHXHLIJWHBEO-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.26
Rot. Bonds4

About ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate

ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate (PubChem CID 176908700) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate
PubChem CID176908700
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Nameethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)cc(C)c2cc1C(=O)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-4-25-21(24)19-17(20(23)15-8-6-5-7-9-15)12-16-14(3)10-13(2)11-18(16)22-19/h5-12H,4H2,1-3H3
InChIKeyMWPHXHLIJWHBEO-UHFFFAOYSA-N
XLogP4.26
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-methoxybenzoyl)quinoline-2-carboxylate
CID 176908691
ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
CID 176908694
(2-benzoyl-4,6-dimethylphenyl) benzoate
CID 141250028
ethyl 3,4-difluoroquinoline-2-carboxylate
CID 175398160
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
(2-amino-3,5-dimethylphenyl)-phenylmethanone
CID 70126178
ethyl cyclohepta[f]indazole-3-carboxylate
CID 150801024
diethyl 6-fluoroquinoline-2,3-dicarboxylate
CID 13351927
diethyl 4-acetyloxyquinoline-2,3-dicarboxylate
CID 132505447
tert-butyl 3-benzoylquinoline-2-carboxylate
CID 176908706
ethyl 4-benzoyl-2-chloropyridine-3-carboxylate
CID 15850395

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate?
The IUPAC name of ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate (CID 176908700) is ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate is CCOC(=O)c1nc2cc(C)cc(C)c2cc1C(=O)c1ccccc1.
What is the InChIKey of ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate?
The InChIKey is MWPHXHLIJWHBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-4-25-21(24)19-17(20(23)15-8-6-5-7-9-15)12-16-14(3)10-13(2)11-18(16)22-19/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate?
ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate is sourced from PubChem (CID 176908700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).