2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione

C25H19N3O4 — CID 14063700

IUPAC2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1c(=O)c2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H19N3O4/c29-22-18-10-4-5-11-19(18)23(30)26(22)14-15-27-24(31)20-12-6-7-13-21(20)25(32)28(27)16-17-8-2-1-3-9-17/h1-13H,14-16H2
InChIKeyQQIBMZAMFFACSP-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.51
Rot. Bonds5

About 2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione

2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione (PubChem CID 14063700) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione.

Molecular Properties

Compound Name2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione
PubChem CID14063700
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Name2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1c(=O)c2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H19N3O4/c29-22-18-10-4-5-11-19(18)23(30)26(22)14-15-27-24(31)20-12-6-7-13-21(20)25(32)28(27)16-17-8-2-1-3-9-17/h1-13H,14-16H2
InChIKeyQQIBMZAMFFACSP-UHFFFAOYSA-N
XLogP2.51
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione?
The IUPAC name of 2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione (CID 14063700) is 2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione.
What is the SMILES notation for 2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione?
The canonical SMILES for 2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione is O=C1c2ccccc2C(=O)N1CCn1c(=O)c2ccccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione?
The InChIKey is QQIBMZAMFFACSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4/c29-22-18-10-4-5-11-19(18)23(30)26(22)14-15-27-24(31)20-12-6-7-13-21(20)25(32)28(27)16-17-8-2-1-3-9-17/h1-13H,14-16H2.
What are the key properties of 2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione?
2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione has a molecular weight of 425.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phthalazine-1,4-dione is sourced from PubChem (CID 14063700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).