2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one

C23H14Cl2N4O2 — CID 3739978

IUPAC2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCc1c(Cl)cccc1-n1nc(-c2nc(-c3ccc(Cl)cc3)no2)c2ccccc2c1=O
InChIInChI=1S/C23H14Cl2N4O2/c1-13-18(25)7-4-8-19(13)29-23(30)17-6-3-2-5-16(17)20(27-29)22-26-21(28-31-22)14-9-11-15(24)12-10-14/h2-12H,1H3
InChIKeyJOFOUNGBCQESSA-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.72
Rot. Bonds3

About 2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one

2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one (PubChem CID 3739978) has the molecular formula C23H14Cl2N4O2 and a molecular weight of 449.30 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
PubChem CID3739978
Molecular FormulaC23H14Cl2N4O2
Molecular Weight449.30 g/mol
Exact Mass448.05
IUPAC Name2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCc1c(Cl)cccc1-n1nc(-c2nc(-c3ccc(Cl)cc3)no2)c2ccccc2c1=O
InChIInChI=1S/C23H14Cl2N4O2/c1-13-18(25)7-4-8-19(13)29-23(30)17-6-3-2-5-16(17)20(27-29)22-26-21(28-31-22)14-9-11-15(24)12-10-14/h2-12H,1H3
InChIKeyJOFOUNGBCQESSA-UHFFFAOYSA-N
XLogP5.72
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The IUPAC name of 2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one (CID 3739978) is 2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one is Cc1c(Cl)cccc1-n1nc(-c2nc(-c3ccc(Cl)cc3)no2)c2ccccc2c1=O.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The InChIKey is JOFOUNGBCQESSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N4O2/c1-13-18(25)7-4-8-19(13)29-23(30)17-6-3-2-5-16(17)20(27-29)22-26-21(28-31-22)14-9-11-15(24)12-10-14/h2-12H,1H3.
What are the key properties of 2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one has a molecular weight of 449.30 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one is sourced from PubChem (CID 3739978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).