2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one

C18H16Cl2N2O — CID 142711589

IUPAC2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1CCCCCl
InChIInChI=1S/C18H16Cl2N2O/c19-11-3-4-12-22-18(23)16-6-2-1-5-15(16)17(21-22)13-7-9-14(20)10-8-13/h1-2,5-10H,3-4,11-12H2
InChIKeyYFFZDVNIGJRBGQ-UHFFFAOYSA-N
MW347.25 g/mol
LogP4.74
Rot. Bonds5

About 2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one

2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one (PubChem CID 142711589) has the molecular formula C18H16Cl2N2O and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one
PubChem CID142711589
Molecular FormulaC18H16Cl2N2O
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1CCCCCl
InChIInChI=1S/C18H16Cl2N2O/c19-11-3-4-12-22-18(23)16-6-2-1-5-15(16)17(21-22)13-7-9-14(20)10-8-13/h1-2,5-10H,3-4,11-12H2
InChIKeyYFFZDVNIGJRBGQ-UHFFFAOYSA-N
XLogP4.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propanamide
CID 1287300
6,7-dichloro-2-(3-chloropropyl)-4-phenylphthalazin-1-one
CID 142711544
2-(3-chloropropyl)-4-(3-fluorophenyl)phthalazin-1-one
CID 142711548
3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-naphthalen-1-ylpropanamide
CID 3846453
2-(3-chloropropyl)-4-(furan-2-yl)phthalazin-1-one
CID 142713116
2-butyl-4-(3-chlorophenyl)phthalazin-1-one
CID 86166030
2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one
CID 44724663
2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(2-methylphenyl)acetamide
CID 1080053
2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one
CID 146653419
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one
CID 2946263
2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one
CID 3974209
2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 1309611

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one?
The IUPAC name of 2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one (CID 142711589) is 2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one.
What is the SMILES notation for 2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one?
The canonical SMILES for 2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one is O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1CCCCCl.
What is the InChIKey of 2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one?
The InChIKey is YFFZDVNIGJRBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O/c19-11-3-4-12-22-18(23)16-6-2-1-5-15(16)17(21-22)13-7-9-14(20)10-8-13/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one?
2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one has a molecular weight of 347.25 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one is sourced from PubChem (CID 142711589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).