ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate

C21H19NO5 — CID 71453506

IUPACethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C(C)=O)c2)[nH]c2cc(OC)ccc2c1=O
InChIInChI=1S/C21H19NO5/c1-4-27-21(25)18-19(14-7-5-6-13(10-14)12(2)23)22-17-11-15(26-3)8-9-16(17)20(18)24/h5-11H,4H2,1-3H3,(H,22,24)
InChIKeyDWJFDJGZZZAEDS-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.58
Rot. Bonds5

About ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate

ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 71453506) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
PubChem CID71453506
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Nameethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C(C)=O)c2)[nH]c2cc(OC)ccc2c1=O
InChIInChI=1S/C21H19NO5/c1-4-27-21(25)18-19(14-7-5-6-13(10-14)12(2)23)22-17-11-15(26-3)8-9-16(17)20(18)24/h5-11H,4H2,1-3H3,(H,22,24)
InChIKeyDWJFDJGZZZAEDS-UHFFFAOYSA-N
XLogP3.58
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate (CID 71453506) is ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2cccc(C(C)=O)c2)[nH]c2cc(OC)ccc2c1=O.
What is the InChIKey of ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is DWJFDJGZZZAEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-4-27-21(25)18-19(14-7-5-6-13(10-14)12(2)23)22-17-11-15(26-3)8-9-16(17)20(18)24/h5-11H,4H2,1-3H3,(H,22,24).
What are the key properties of ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate?
ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 71453506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).