ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate

C18H21NO3 — CID 70912053

IUPACethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2c(C(C)(C)C)c1C(C)=O
InChIInChI=1S/C18H21NO3/c1-6-22-17(21)16-14(11(2)20)15(18(3,4)5)12-9-7-8-10-13(12)19-16/h7-10H,6H2,1-5H3
InChIKeyPEXZJTKDNTVLFO-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.91
Rot. Bonds3

About ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate

ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate (PubChem CID 70912053) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate
PubChem CID70912053
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nameethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2c(C(C)(C)C)c1C(C)=O
InChIInChI=1S/C18H21NO3/c1-6-22-17(21)16-14(11(2)20)15(18(3,4)5)12-9-7-8-10-13(12)19-16/h7-10H,6H2,1-5H3
InChIKeyPEXZJTKDNTVLFO-UHFFFAOYSA-N
XLogP3.91
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 4-acetyloxyquinoline-2,3-dicarboxylate
CID 132505447
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
ethyl 3,4-difluoroquinoline-2-carboxylate
CID 175398160
2-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)amino]acetic acid
CID 122047294
ethyl 4-[(2-methylpropan-2-yl)oxy]cinnoline-3-carboxylate
CID 64624967
ethyl 2-amino-4-chloroquinoline-3-carboxylate
CID 141107450
3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate
CID 177389903
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid
CID 59113312
ethyl 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylate
CID 64624179
ethyl cyclohepta[f]indazole-3-carboxylate
CID 150801024

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate?
The IUPAC name of ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate (CID 70912053) is ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate?
The canonical SMILES for ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate is CCOC(=O)c1nc2ccccc2c(C(C)(C)C)c1C(C)=O.
What is the InChIKey of ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate?
The InChIKey is PEXZJTKDNTVLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-6-22-17(21)16-14(11(2)20)15(18(3,4)5)12-9-7-8-10-13(12)19-16/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate?
ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-4-tert-butylquinoline-2-carboxylate is sourced from PubChem (CID 70912053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).