1-benzyl-4-phenoxyphthalazine

C21H16N2O — CID 3101403

IUPAC1-benzyl-4-phenoxyphthalazine
SMILESc1ccc(Cc2nnc(Oc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C21H16N2O/c1-3-9-16(10-4-1)15-20-18-13-7-8-14-19(18)21(23-22-20)24-17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyXIGWBLYWIVICGT-UHFFFAOYSA-N
MW312.37 g/mol
LogP5.01
Rot. Bonds4

About 1-benzyl-4-phenoxyphthalazine

1-benzyl-4-phenoxyphthalazine (PubChem CID 3101403) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-benzyl-4-phenoxyphthalazine.

Molecular Properties

Compound Name1-benzyl-4-phenoxyphthalazine
PubChem CID3101403
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name1-benzyl-4-phenoxyphthalazine
SMILESc1ccc(Cc2nnc(Oc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C21H16N2O/c1-3-9-16(10-4-1)15-20-18-13-7-8-14-19(18)21(23-22-20)24-17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyXIGWBLYWIVICGT-UHFFFAOYSA-N
XLogP5.01
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenoxyphthalazine?
The IUPAC name of 1-benzyl-4-phenoxyphthalazine (CID 3101403) is 1-benzyl-4-phenoxyphthalazine.
What is the SMILES notation for 1-benzyl-4-phenoxyphthalazine?
The canonical SMILES for 1-benzyl-4-phenoxyphthalazine is c1ccc(Cc2nnc(Oc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 1-benzyl-4-phenoxyphthalazine?
The InChIKey is XIGWBLYWIVICGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O/c1-3-9-16(10-4-1)15-20-18-13-7-8-14-19(18)21(23-22-20)24-17-11-5-2-6-12-17/h1-14H,15H2.
What are the key properties of 1-benzyl-4-phenoxyphthalazine?
1-benzyl-4-phenoxyphthalazine has a molecular weight of 312.37 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-phenoxyphthalazine is sourced from PubChem (CID 3101403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).