[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate

C25H16ClN3O4 — CID 46696668

IUPAC[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESO=C(OCc1cc(-c2ccc(Cl)cc2)no1)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H16ClN3O4/c26-17-12-10-16(11-13-17)22-14-19(33-28-22)15-32-25(31)23-20-8-4-5-9-21(20)24(30)29(27-23)18-6-2-1-3-7-18/h1-14H,15H2
InChIKeyWXZUJRURMRMVQG-UHFFFAOYSA-N
MW457.87 g/mol
LogP5.05
Rot. Bonds5

About [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate

[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 46696668) has the molecular formula C25H16ClN3O4 and a molecular weight of 457.87 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID46696668
Molecular FormulaC25H16ClN3O4
Molecular Weight457.87 g/mol
Exact Mass457.08
IUPAC Name[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESO=C(OCc1cc(-c2ccc(Cl)cc2)no1)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H16ClN3O4/c26-17-12-10-16(11-13-17)22-14-19(33-28-22)15-32-25(31)23-20-8-4-5-9-21(20)24(30)29(27-23)18-6-2-1-3-7-18/h1-14H,15H2
InChIKeyWXZUJRURMRMVQG-UHFFFAOYSA-N
XLogP5.05
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.87
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40776710
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
3-(4-chlorophenyl)-4-oxophthalazine-1-carboxylic acid
CID 2805924
[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 5040369
(2-chloro-7-methoxyquinolin-3-yl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40783456
N-[2-(4-chlorophenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2086576
(3-methyl-1,2-oxazol-5-yl)methyl 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 40766867
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3430058
(3-phenyl-1,2-oxazol-5-yl)methyl 4-oxochromene-2-carboxylate
CID 37136414

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate (CID 46696668) is [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate is O=C(OCc1cc(-c2ccc(Cl)cc2)no1)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is WXZUJRURMRMVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O4/c26-17-12-10-16(11-13-17)22-14-19(33-28-22)15-32-25(31)23-20-8-4-5-9-21(20)24(30)29(27-23)18-6-2-1-3-7-18/h1-14H,15H2.
What are the key properties of [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate?
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 457.87 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 46696668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).