2-butyl-4-(3-chlorophenyl)phthalazin-1-one

C18H17ClN2O — CID 86166030

IUPAC2-butyl-4-(3-chlorophenyl)phthalazin-1-one
SMILESCCCCn1nc(-c2cccc(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C18H17ClN2O/c1-2-3-11-21-18(22)16-10-5-4-9-15(16)17(20-21)13-7-6-8-14(19)12-13/h4-10,12H,2-3,11H2,1H3
InChIKeyUEYPUHLWVULUAT-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.52
Rot. Bonds4

About 2-butyl-4-(3-chlorophenyl)phthalazin-1-one

2-butyl-4-(3-chlorophenyl)phthalazin-1-one (PubChem CID 86166030) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-butyl-4-(3-chlorophenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-butyl-4-(3-chlorophenyl)phthalazin-1-one
PubChem CID86166030
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name2-butyl-4-(3-chlorophenyl)phthalazin-1-one
SMILESCCCCn1nc(-c2cccc(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C18H17ClN2O/c1-2-3-11-21-18(22)16-10-5-4-9-15(16)17(20-21)13-7-6-8-14(19)12-13/h4-10,12H,2-3,11H2,1H3
InChIKeyUEYPUHLWVULUAT-UHFFFAOYSA-N
XLogP4.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloropropyl)-4-(3-fluorophenyl)phthalazin-1-one
CID 142711548
3-butyl-N'-(3-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2513605
2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one
CID 142711589
2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 9146689
5-acetyl-2-butyl-4-(3-chloroanilino)-6-phenylpyridazin-3-one;5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one
CID 159588731
6,7-dichloro-2-(3-chloropropyl)-4-phenylphthalazin-1-one
CID 142711544
dimethyl-[2-(1-oxo-4-phenylphthalazin-2-yl)ethyl]azanium chloride
CID 43834263
N-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
CID 1385157
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
4-[3-(aminomethyl)phenyl]-2-benzylphthalazin-1-one;hydrochloride
CID 157040231
N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55880429
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-methylphthalazin-1-one
CID 110183574

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(3-chlorophenyl)phthalazin-1-one?
The IUPAC name of 2-butyl-4-(3-chlorophenyl)phthalazin-1-one (CID 86166030) is 2-butyl-4-(3-chlorophenyl)phthalazin-1-one.
What is the SMILES notation for 2-butyl-4-(3-chlorophenyl)phthalazin-1-one?
The canonical SMILES for 2-butyl-4-(3-chlorophenyl)phthalazin-1-one is CCCCn1nc(-c2cccc(Cl)c2)c2ccccc2c1=O.
What is the InChIKey of 2-butyl-4-(3-chlorophenyl)phthalazin-1-one?
The InChIKey is UEYPUHLWVULUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-2-3-11-21-18(22)16-10-5-4-9-15(16)17(20-21)13-7-6-8-14(19)12-13/h4-10,12H,2-3,11H2,1H3.
What are the key properties of 2-butyl-4-(3-chlorophenyl)phthalazin-1-one?
2-butyl-4-(3-chlorophenyl)phthalazin-1-one has a molecular weight of 312.80 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(3-chlorophenyl)phthalazin-1-one is sourced from PubChem (CID 86166030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).