2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one

C26H21N3O2 — CID 151325595

IUPAC2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3c(C)cccc3C)c(=O)c3ccccc23)c1
InChIInChI=1S/C26H21N3O2/c1-16-11-19(23-14-27-15-31-23)13-20(12-16)24-21-9-4-5-10-22(21)26(30)29(28-24)25-17(2)7-6-8-18(25)3/h4-15H,1-3H3
InChIKeyOHJBDMMWXOJUKV-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.63
Rot. Bonds3

About 2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one

2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one (PubChem CID 151325595) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one
PubChem CID151325595
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3c(C)cccc3C)c(=O)c3ccccc23)c1
InChIInChI=1S/C26H21N3O2/c1-16-11-19(23-14-27-15-31-23)13-20(12-16)24-21-9-4-5-10-22(21)26(30)29(28-24)25-17(2)7-6-8-18(25)3/h4-15H,1-3H3
InChIKeyOHJBDMMWXOJUKV-UHFFFAOYSA-N
XLogP5.63
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one
CID 69161235
N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide
CID 69160193
4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one
CID 69160651
4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one
CID 136716578
4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one
CID 69160525
3-[5-(3-hydroxypropylamino)-2-nitrophenyl]-1-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[3,4-d]pyridazin-4-one
CID 69162231
5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one
CID 69161621
4-methyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one
CID 143463222
3-methyl-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one
CID 143463168
4-[3-ethenyl-5-(1,3-oxazol-5-yl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69161624
1-(2,6-dimethylphenyl)-3-phenylindazole
CID 59661510
methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate
CID 69160726

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one?
The IUPAC name of 2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one (CID 151325595) is 2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one?
The canonical SMILES for 2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one is Cc1cc(-c2cnco2)cc(-c2nn(-c3c(C)cccc3C)c(=O)c3ccccc23)c1.
What is the InChIKey of 2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one?
The InChIKey is OHJBDMMWXOJUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-16-11-19(23-14-27-15-31-23)13-20(12-16)24-21-9-4-5-10-22(21)26(30)29(28-24)25-17(2)7-6-8-18(25)3/h4-15H,1-3H3.
What are the key properties of 2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one?
2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one has a molecular weight of 407.47 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one is sourced from PubChem (CID 151325595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).