2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one

C23H18N2O3 — CID 44721584

IUPAC2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc3c(c2)OCCO3)nn1Cc1ccccc1
InChIInChI=1S/C23H18N2O3/c26-23-19-9-5-4-8-18(19)22(24-25(23)15-16-6-2-1-3-7-16)17-10-11-20-21(14-17)28-13-12-27-20/h1-11,14H,12-13,15H2
InChIKeyJOWGORXFSWAPJZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.88
Rot. Bonds3

About 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one

2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one (PubChem CID 44721584) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one
PubChem CID44721584
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc3c(c2)OCCO3)nn1Cc1ccccc1
InChIInChI=1S/C23H18N2O3/c26-23-19-9-5-4-8-18(19)22(24-25(23)15-16-6-2-1-3-7-16)17-10-11-20-21(14-17)28-13-12-27-20/h1-11,14H,12-13,15H2
InChIKeyJOWGORXFSWAPJZ-UHFFFAOYSA-N
XLogP3.88
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one?
The IUPAC name of 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one (CID 44721584) is 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one is O=c1c2ccccc2c(-c2ccc3c(c2)OCCO3)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one?
The InChIKey is JOWGORXFSWAPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c26-23-19-9-5-4-8-18(19)22(24-25(23)15-16-6-2-1-3-7-16)17-10-11-20-21(14-17)28-13-12-27-20/h1-11,14H,12-13,15H2.
What are the key properties of 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one?
2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one has a molecular weight of 370.41 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)phthalazin-1-one is sourced from PubChem (CID 44721584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).