4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one

C21H16ClN3O2 — CID 24946518

IUPAC4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3ccccc3Oc3ccccc3)ccc12
InChIInChI=1S/C21H16ClN3O2/c22-20-18-12-15(10-11-17(18)21(26)25-24-20)23-13-14-6-4-5-9-19(14)27-16-7-2-1-3-8-16/h1-12,23H,13H2,(H,25,26)
InChIKeyACCFKYDUZUEREP-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.98
Rot. Bonds5

About 4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one

4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one (PubChem CID 24946518) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one
PubChem CID24946518
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3ccccc3Oc3ccccc3)ccc12
InChIInChI=1S/C21H16ClN3O2/c22-20-18-12-15(10-11-17(18)21(26)25-24-20)23-13-14-6-4-5-9-19(14)27-16-7-2-1-3-8-16/h1-12,23H,13H2,(H,25,26)
InChIKeyACCFKYDUZUEREP-UHFFFAOYSA-N
XLogP4.98
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one (CID 24946518) is 4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one is O=c1[nH]nc(Cl)c2cc(NCc3ccccc3Oc3ccccc3)ccc12.
What is the InChIKey of 4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one?
The InChIKey is ACCFKYDUZUEREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-20-18-12-15(10-11-17(18)21(26)25-24-20)23-13-14-6-4-5-9-19(14)27-16-7-2-1-3-8-16/h1-12,23H,13H2,(H,25,26).
What are the key properties of 4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one?
4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one has a molecular weight of 377.83 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2-phenoxyphenyl)methylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 24946518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).