N-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

C21H19N3O6 — CID 11711242

IUPACN-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1
InChIInChI=1S/C21H19N3O6/c1-2-30-14-5-3-4-12(10-14)22-17(25)8-9-18(26)23-13-6-7-15-16(11-13)19(27)21(29)24-20(15)28/h3-7,10-11H,2,8-9H2,1H3,(H,22,25)(H,23,26)(H,24,28,29)
InChIKeyDWNPHMGUKDVJTL-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.90
Rot. Bonds7

About N-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

N-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (PubChem CID 11711242) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.

Molecular Properties

Compound NameN-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
PubChem CID11711242
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC NameN-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1
InChIInChI=1S/C21H19N3O6/c1-2-30-14-5-3-4-12(10-14)22-17(25)8-9-18(26)23-13-6-7-15-16(11-13)19(27)21(29)24-20(15)28/h3-7,10-11H,2,8-9H2,1H3,(H,22,25)(H,23,26)(H,24,28,29)
InChIKeyDWNPHMGUKDVJTL-UHFFFAOYSA-N
XLogP1.90
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The IUPAC name of N-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide (CID 11711242) is N-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.
What is the SMILES notation for N-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The canonical SMILES for N-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is CCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1.
What is the InChIKey of N-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
The InChIKey is DWNPHMGUKDVJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-2-30-14-5-3-4-12(10-14)22-17(25)8-9-18(26)23-13-6-7-15-16(11-13)19(27)21(29)24-20(15)28/h3-7,10-11H,2,8-9H2,1H3,(H,22,25)(H,23,26)(H,24,28,29).
What are the key properties of N-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide?
N-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide has a molecular weight of 409.40 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxyphenyl)-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide is sourced from PubChem (CID 11711242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).