2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate

C25H16N2O6 — CID 2598527

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H16N2O6/c28-21-17-5-1-2-6-18(17)22(29)26(21)13-14-33-25(32)15-9-11-16(12-10-15)27-23(30)19-7-3-4-8-20(19)24(27)31/h1-12H,13-14H2
InChIKeyNHJZQHJKWWWRDO-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.94
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 2598527) has the molecular formula C25H16N2O6 and a molecular weight of 440.41 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID2598527
Molecular FormulaC25H16N2O6
Molecular Weight440.41 g/mol
Exact Mass440.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H16N2O6/c28-21-17-5-1-2-6-18(17)22(29)26(21)13-14-33-25(32)15-9-11-16(12-10-15)27-23(30)19-7-3-4-8-20(19)24(27)31/h1-12H,13-14H2
InChIKeyNHJZQHJKWWWRDO-UHFFFAOYSA-N
XLogP2.94
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 168519961
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dithiolan-2-yl)benzoate
CID 7744408
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate
CID 2680543
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 2548735
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(ethylsulfamoyl)benzoate
CID 8568285

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 2598527) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is NHJZQHJKWWWRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O6/c28-21-17-5-1-2-6-18(17)22(29)26(21)13-14-33-25(32)15-9-11-16(12-10-15)27-23(30)19-7-3-4-8-20(19)24(27)31/h1-12H,13-14H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 440.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 2598527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).