methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate

C20H17NO4 — CID 122188098

IUPACmethyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(C(C)=O)c(=O)c3ccccc32)cc1
InChIInChI=1S/C20H17NO4/c1-13(22)17-12-21(18-6-4-3-5-16(18)19(17)23)11-14-7-9-15(10-8-14)20(24)25-2/h3-10,12H,11H2,1-2H3
InChIKeyAILTWVRZYSRCTI-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.04
Rot. Bonds4

About methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate

methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate (PubChem CID 122188098) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate
PubChem CID122188098
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Namemethyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(C(C)=O)c(=O)c3ccccc32)cc1
InChIInChI=1S/C20H17NO4/c1-13(22)17-12-21(18-6-4-3-5-16(18)19(17)23)11-14-7-9-15(10-8-14)20(24)25-2/h3-10,12H,11H2,1-2H3
InChIKeyAILTWVRZYSRCTI-UHFFFAOYSA-N
XLogP3.04
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate (CID 122188098) is methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cc(C(C)=O)c(=O)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate?
The InChIKey is AILTWVRZYSRCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-13(22)17-12-21(18-6-4-3-5-16(18)19(17)23)11-14-7-9-15(10-8-14)20(24)25-2/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate?
methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate has a molecular weight of 335.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoate is sourced from PubChem (CID 122188098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).