4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one

C21H13ClF2N2O — CID 110192765

IUPAC4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1-c1ccc(F)cc1F
InChIInChI=1S/C21H13ClF2N2O/c22-14-7-5-13(6-8-14)11-19-16-3-1-2-4-17(16)21(27)26(25-19)20-10-9-15(23)12-18(20)24/h1-10,12H,11H2
InChIKeyDGAQVPFOFPKMLP-UHFFFAOYSA-N
MW382.80 g/mol
LogP4.91
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one

4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one (PubChem CID 110192765) has the molecular formula C21H13ClF2N2O and a molecular weight of 382.80 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one
PubChem CID110192765
Molecular FormulaC21H13ClF2N2O
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1-c1ccc(F)cc1F
InChIInChI=1S/C21H13ClF2N2O/c22-14-7-5-13(6-8-14)11-19-16-3-1-2-4-17(16)21(27)26(25-19)20-10-9-15(23)12-18(20)24/h1-10,12H,11H2
InChIKeyDGAQVPFOFPKMLP-UHFFFAOYSA-N
XLogP4.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one
CID 166444012
4-[(4-fluorophenyl)methyl]-2-pyridin-1-ium-2-ylphthalazin-1-one chloride
CID 110188098
4-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)phthalazin-1-one
CID 110192745
2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid
CID 175551193
N-(2,4-difluorophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 122175759
2-(2,4-dichlorophenyl)-4-methylphthalazin-1-one
CID 745846
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate
CID 110187169
2-(5-chloro-2-methylphenyl)-4-methylphthalazin-1-one
CID 7277251
4-[(4-chlorophenyl)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phthalazin-1-one
CID 110186118
4-[(3,4-dichlorophenyl)methyl]-2-methylphthalazin-1-one
CID 15959114
4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)-3-oxopropyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
CID 110187775

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one (CID 110192765) is 4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1-c1ccc(F)cc1F.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one?
The InChIKey is DGAQVPFOFPKMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N2O/c22-14-7-5-13(6-8-14)11-19-16-3-1-2-4-17(16)21(27)26(25-19)20-10-9-15(23)12-18(20)24/h1-10,12H,11H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one has a molecular weight of 382.80 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one is sourced from PubChem (CID 110192765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).