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

C26H22N4O5 — CID 50928330

IUPAC4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one
SMILESCCOc1ccc(-n2nc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H22N4O5/c1-4-34-18-12-10-17(11-13-18)30-26(31)20-8-6-5-7-19(20)23(28-30)25-27-24(29-35-25)16-9-14-21(32-2)22(15-16)33-3/h5-15H,4H2,1-3H3
InChIKeySCYOTOMBZLFNLB-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.52
Rot. Bonds7

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

4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one (PubChem CID 50928330) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one
PubChem CID50928330
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one
SMILESCCOc1ccc(-n2nc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H22N4O5/c1-4-34-18-12-10-17(11-13-18)30-26(31)20-8-6-5-7-19(20)23(28-30)25-27-24(29-35-25)16-9-14-21(32-2)22(15-16)33-3/h5-15H,4H2,1-3H3
InChIKeySCYOTOMBZLFNLB-UHFFFAOYSA-N
XLogP4.52
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one with MolForge

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Related Compounds

4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one
CID 50928304
2-(4-methoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928286
2-(4-ethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 53082971
2-(4-chlorophenyl)-4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 53082937
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 53082896
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 50928266
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one
CID 53082918
4-(3,4-diethoxyphenyl)-2-phenylphthalazin-1-one
CID 4882337
2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928283
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one
CID 50928243
4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one
CID 58671556
2-(4-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928371

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one (CID 50928330) is 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one is CCOc1ccc(-n2nc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one?
The InChIKey is SCYOTOMBZLFNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5/c1-4-34-18-12-10-17(11-13-18)30-26(31)20-8-6-5-7-19(20)23(28-30)25-27-24(29-35-25)16-9-14-21(32-2)22(15-16)33-3/h5-15H,4H2,1-3H3.
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one?
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one has a molecular weight of 470.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)phthalazin-1-one is sourced from PubChem (CID 50928330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).