diethyl 4-acetyloxyquinoline-2,3-dicarboxylate

C17H17NO6 — CID 132505447

IUPACdiethyl 4-acetyloxyquinoline-2,3-dicarboxylate
SMILESCCOC(=O)c1nc2ccccc2c(OC(C)=O)c1C(=O)OCC
InChIInChI=1S/C17H17NO6/c1-4-22-16(20)13-14(17(21)23-5-2)18-12-9-7-6-8-11(12)15(13)24-10(3)19/h6-9H,4-5H2,1-3H3
InChIKeyCHXYMTXTBGADRY-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.51
Rot. Bonds5

About diethyl 4-acetyloxyquinoline-2,3-dicarboxylate

diethyl 4-acetyloxyquinoline-2,3-dicarboxylate (PubChem CID 132505447) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is diethyl 4-acetyloxyquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-acetyloxyquinoline-2,3-dicarboxylate
PubChem CID132505447
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namediethyl 4-acetyloxyquinoline-2,3-dicarboxylate
SMILESCCOC(=O)c1nc2ccccc2c(OC(C)=O)c1C(=O)OCC
InChIInChI=1S/C17H17NO6/c1-4-22-16(20)13-14(17(21)23-5-2)18-12-9-7-6-8-11(12)15(13)24-10(3)19/h6-9H,4-5H2,1-3H3
InChIKeyCHXYMTXTBGADRY-UHFFFAOYSA-N
XLogP2.51
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-acetyloxyquinoline-2,3-dicarboxylate?
The IUPAC name of diethyl 4-acetyloxyquinoline-2,3-dicarboxylate (CID 132505447) is diethyl 4-acetyloxyquinoline-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4-acetyloxyquinoline-2,3-dicarboxylate?
The canonical SMILES for diethyl 4-acetyloxyquinoline-2,3-dicarboxylate is CCOC(=O)c1nc2ccccc2c(OC(C)=O)c1C(=O)OCC.
What is the InChIKey of diethyl 4-acetyloxyquinoline-2,3-dicarboxylate?
The InChIKey is CHXYMTXTBGADRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-4-22-16(20)13-14(17(21)23-5-2)18-12-9-7-6-8-11(12)15(13)24-10(3)19/h6-9H,4-5H2,1-3H3.
What are the key properties of diethyl 4-acetyloxyquinoline-2,3-dicarboxylate?
diethyl 4-acetyloxyquinoline-2,3-dicarboxylate has a molecular weight of 331.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-acetyloxyquinoline-2,3-dicarboxylate is sourced from PubChem (CID 132505447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).