4-(4-butylphenyl)-2H-phthalazin-1-one

C18H18N2O — CID 28901933

IUPAC4-(4-butylphenyl)-2H-phthalazin-1-one
SMILESCCCCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H18N2O/c1-2-3-6-13-9-11-14(12-10-13)17-15-7-4-5-8-16(15)18(21)20-19-17/h4-5,7-12H,2-3,6H2,1H3,(H,20,21)
InChIKeySEDCNIOYJRHZCQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.93
Rot. Bonds4

About 4-(4-butylphenyl)-2H-phthalazin-1-one

4-(4-butylphenyl)-2H-phthalazin-1-one (PubChem CID 28901933) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-(4-butylphenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-butylphenyl)-2H-phthalazin-1-one
PubChem CID28901933
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-(4-butylphenyl)-2H-phthalazin-1-one
SMILESCCCCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H18N2O/c1-2-3-6-13-9-11-14(12-10-13)17-15-7-4-5-8-16(15)18(21)20-19-17/h4-5,7-12H,2-3,6H2,1H3,(H,20,21)
InChIKeySEDCNIOYJRHZCQ-UHFFFAOYSA-N
XLogP3.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-[4-[[methyl(sulfinato)amino]methyl]phenyl]-1-oxo-2H-phthalazine
CID 166523602
4-(4-pyridin-4-ylphenyl)-2H-phthalazin-1-one
CID 110187221
4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine
CID 166523603
3-(4-butylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82120968
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
CID 23449679
1-butyl-4-phenylbenzene;ethane
CID 143743409
4-(3,4-difluorophenyl)-2H-phthalazin-1-one
CID 28805276
4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane
CID 90706844
4-(3,5-dichlorophenyl)-2H-phthalazin-1-one
CID 2824608
2-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 118600298
N-butyl-N-ethyl-4-oxo-3H-phthalazine-1-carboxamide
CID 5220186

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(4-butylphenyl)-2H-phthalazin-1-one (CID 28901933) is 4-(4-butylphenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-butylphenyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-butylphenyl)-2H-phthalazin-1-one is CCCCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-(4-butylphenyl)-2H-phthalazin-1-one?
The InChIKey is SEDCNIOYJRHZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-2-3-6-13-9-11-14(12-10-13)17-15-7-4-5-8-16(15)18(21)20-19-17/h4-5,7-12H,2-3,6H2,1H3,(H,20,21).
What are the key properties of 4-(4-butylphenyl)-2H-phthalazin-1-one?
4-(4-butylphenyl)-2H-phthalazin-1-one has a molecular weight of 278.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 28901933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).