2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate

C20H14N2O6 — CID 1343004

IUPAC2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIInChI=1S/C20H14N2O6/c1-11(23)27-9-8-22-18(24)13-7-6-12(10-15(13)19(22)25)17-21-16-5-3-2-4-14(16)20(26)28-17/h2-7,10H,8-9H2,1H3
InChIKeyHDCCXMMLIYTGHO-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.01
Rot. Bonds4

About 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate

2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate (PubChem CID 1343004) has the molecular formula C20H14N2O6 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate
PubChem CID1343004
Molecular FormulaC20H14N2O6
Molecular Weight378.34 g/mol
Exact Mass378.09
IUPAC Name2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIInChI=1S/C20H14N2O6/c1-11(23)27-9-8-22-18(24)13-7-6-12(10-15(13)19(22)25)17-21-16-5-3-2-4-14(16)20(26)28-17/h2-7,10H,8-9H2,1H3
InChIKeyHDCCXMMLIYTGHO-UHFFFAOYSA-N
XLogP2.01
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate with MolForge

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Launch Full Analysis

Related Compounds

2-(3-Methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1025927
1H-Isoindole-1,3(2H)-dione, 2-((4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 589907
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2567968
1H-Isoindole-1,3(2H)-dione, 2-((6-iodo-4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 1036244
[2-(N-methylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2454681
4-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]benzoic acid
CID 1119100
2-Ethyl-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 4224323
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4783780
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 24980365
3-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]propanoic acid
CID 1025998
1,3-dioxo-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-5-isoindolinecarboxylic acid
CID 1043258
[2-(2-Methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate
CID 4847194

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate?
The IUPAC name of 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate (CID 1343004) is 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate.
What is the SMILES notation for 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate?
The canonical SMILES for 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate is CC(=O)OCCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O.
What is the InChIKey of 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate?
The InChIKey is HDCCXMMLIYTGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O6/c1-11(23)27-9-8-22-18(24)13-7-6-12(10-15(13)19(22)25)17-21-16-5-3-2-4-14(16)20(26)28-17/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate?
2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate has a molecular weight of 378.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl acetate is sourced from PubChem (CID 1343004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).