ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate

C21H25NO9 — CID 10503011

IUPACethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate
SMILESCCOC(=O)CCCn1ccc2cc(OC(=O)OCC)c(OC(=O)OCC)cc2c1=O
InChIInChI=1S/C21H25NO9/c1-4-27-18(23)8-7-10-22-11-9-14-12-16(30-20(25)28-5-2)17(13-15(14)19(22)24)31-21(26)29-6-3/h9,11-13H,4-8,10H2,1-3H3
InChIKeyBASWNBKSVYGKDM-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.42
Rot. Bonds9

About ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate

ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate (PubChem CID 10503011) has the molecular formula C21H25NO9 and a molecular weight of 435.43 g/mol. Its IUPAC name is ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate
PubChem CID10503011
Molecular FormulaC21H25NO9
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Nameethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate
SMILESCCOC(=O)CCCn1ccc2cc(OC(=O)OCC)c(OC(=O)OCC)cc2c1=O
InChIInChI=1S/C21H25NO9/c1-4-27-18(23)8-7-10-22-11-9-14-12-16(30-20(25)28-5-2)17(13-15(14)19(22)24)31-21(26)29-6-3/h9,11-13H,4-8,10H2,1-3H3
InChIKeyBASWNBKSVYGKDM-UHFFFAOYSA-N
XLogP3.42
TPSA119.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate?
The IUPAC name of ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate (CID 10503011) is ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate?
The canonical SMILES for ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate is CCOC(=O)CCCn1ccc2cc(OC(=O)OCC)c(OC(=O)OCC)cc2c1=O.
What is the InChIKey of ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate?
The InChIKey is BASWNBKSVYGKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO9/c1-4-27-18(23)8-7-10-22-11-9-14-12-16(30-20(25)28-5-2)17(13-15(14)19(22)24)31-21(26)29-6-3/h9,11-13H,4-8,10H2,1-3H3.
What are the key properties of ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate?
ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate has a molecular weight of 435.43 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate is sourced from PubChem (CID 10503011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).