2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one

C27H24N4O4 — CID 50819524

IUPAC2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one
SMILESCOc1ccc(-c2noc(Cn3nc(-c4ccc(C)c(C)c4)c4ccccc4c3=O)n2)c(OC)c1
InChIInChI=1S/C27H24N4O4/c1-16-9-10-18(13-17(16)2)25-20-7-5-6-8-21(20)27(32)31(29-25)15-24-28-26(30-35-24)22-12-11-19(33-3)14-23(22)34-4/h5-14H,15H2,1-4H3
InChIKeyDGUAOMFJBJOQRC-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.80
Rot. Bonds6

About 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one

2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one (PubChem CID 50819524) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one
PubChem CID50819524
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one
SMILESCOc1ccc(-c2noc(Cn3nc(-c4ccc(C)c(C)c4)c4ccccc4c3=O)n2)c(OC)c1
InChIInChI=1S/C27H24N4O4/c1-16-9-10-18(13-17(16)2)25-20-7-5-6-8-21(20)27(32)31(29-25)15-24-28-26(30-35-24)22-12-11-19(33-3)14-23(22)34-4/h5-14H,15H2,1-4H3
InChIKeyDGUAOMFJBJOQRC-UHFFFAOYSA-N
XLogP4.80
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one?
The IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one (CID 50819524) is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one.
What is the SMILES notation for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one?
The canonical SMILES for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one is COc1ccc(-c2noc(Cn3nc(-c4ccc(C)c(C)c4)c4ccccc4c3=O)n2)c(OC)c1.
What is the InChIKey of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one?
The InChIKey is DGUAOMFJBJOQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-16-9-10-18(13-17(16)2)25-20-7-5-6-8-21(20)27(32)31(29-25)15-24-28-26(30-35-24)22-12-11-19(33-3)14-23(22)34-4/h5-14H,15H2,1-4H3.
What are the key properties of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one?
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one has a molecular weight of 468.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,4-dimethylphenyl)phthalazin-1-one is sourced from PubChem (CID 50819524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).