ethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

C24H26N2O6 — CID 4158022

IUPACethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OCC)cc3)ccc12
InChIInChI=1S/C24H26N2O6/c1-4-30-18-11-9-17(10-12-18)25-22(27)15-26-14-13-19-20(23(26)28)7-6-8-21(19)32-16(3)24(29)31-5-2/h6-14,16H,4-5,15H2,1-3H3,(H,25,27)
InChIKeyRXWRDFJTHFVOHG-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.37
Rot. Bonds9

About ethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

ethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (PubChem CID 4158022) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
PubChem CID4158022
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Nameethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OCC)cc3)ccc12
InChIInChI=1S/C24H26N2O6/c1-4-30-18-11-9-17(10-12-18)25-22(27)15-26-14-13-19-20(23(26)28)7-6-8-21(19)32-16(3)24(29)31-5-2/h6-14,16H,4-5,15H2,1-3H3,(H,25,27)
InChIKeyRXWRDFJTHFVOHG-UHFFFAOYSA-N
XLogP3.37
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The IUPAC name of ethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (CID 4158022) is ethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OCC)cc3)ccc12.
What is the InChIKey of ethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The InChIKey is RXWRDFJTHFVOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-4-30-18-11-9-17(10-12-18)25-22(27)15-26-14-13-19-20(23(26)28)7-6-8-21(19)32-16(3)24(29)31-5-2/h6-14,16H,4-5,15H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
ethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate has a molecular weight of 438.48 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is sourced from PubChem (CID 4158022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).