2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one

C25H23ClN2O — CID 44724663

IUPAC2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one
SMILESCC(C)Cc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H23ClN2O/c1-17(2)15-18-7-11-20(12-8-18)24-22-5-3-4-6-23(22)25(29)28(27-24)16-19-9-13-21(26)14-10-19/h3-14,17H,15-16H2,1-2H3
InChIKeyLXTQWOVOZDCKQH-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.96
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one

2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one (PubChem CID 44724663) has the molecular formula C25H23ClN2O and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one
PubChem CID44724663
Molecular FormulaC25H23ClN2O
Molecular Weight402.93 g/mol
Exact Mass402.15
IUPAC Name2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one
SMILESCC(C)Cc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H23ClN2O/c1-17(2)15-18-7-11-20(12-8-18)24-22-5-3-4-6-23(22)25(29)28(27-24)16-19-9-13-21(26)14-10-19/h3-14,17H,15-16H2,1-2H3
InChIKeyLXTQWOVOZDCKQH-UHFFFAOYSA-N
XLogP5.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one
CID 146653419
5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile
CID 146653412
2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one
CID 142711589
4-(3,4-difluorophenyl)-2-(2-methylpropyl)phthalazin-1-one
CID 78881007
3-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)thieno[3,4-d]pyridazin-4-one
CID 145260248
N-benzyl-3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]propanamide
CID 1287300
2-tert-butyl-4-(4-chlorophenyl)phthalazin-1-one
CID 3974209
2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one
CID 146653757
4-phenyl-2-(pyridin-3-ylmethyl)phthalazin-1-one
CID 166185401
3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-naphthalen-1-ylpropanamide
CID 3846453
2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(2-methylphenyl)acetamide
CID 1080053
3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid
CID 58136730

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one (CID 44724663) is 2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one is CC(C)Cc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one?
The InChIKey is LXTQWOVOZDCKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O/c1-17(2)15-18-7-11-20(12-8-18)24-22-5-3-4-6-23(22)25(29)28(27-24)16-19-9-13-21(26)14-10-19/h3-14,17H,15-16H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one?
2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one has a molecular weight of 402.93 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 44724663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).