(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate

C21H17N3O4 — CID 16588390

IUPAC(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C21H17N3O4/c1-13-17(22-19(28-13)14-8-4-3-5-9-14)12-27-21(26)18-15-10-6-7-11-16(15)20(25)24(2)23-18/h3-11H,12H2,1-2H3
InChIKeyBQVKZSHYKWUNCQ-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.25
Rot. Bonds4

About (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 16588390) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID16588390
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C21H17N3O4/c1-13-17(22-19(28-13)14-8-4-3-5-9-14)12-27-21(26)18-15-10-6-7-11-16(15)20(25)24(2)23-18/h3-11H,12H2,1-2H3
InChIKeyBQVKZSHYKWUNCQ-UHFFFAOYSA-N
XLogP3.25
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-phenyl-1,3-oxazol-2-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675343
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl naphthalene-1-carboxylate
CID 16588864
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 1H-indazole-3-carboxylate
CID 16588831
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 24619119
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methylbenzoate
CID 16588766
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18130355
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methyl-1H-indole-3-carboxylate
CID 99813436
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16588456
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-fluorobenzoate
CID 16588676
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-fluorobenzoate
CID 16588712
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-methylthiophene-2-carboxylate
CID 16611239
pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18100471

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 16588390) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate is Cc1oc(-c2ccccc2)nc1COC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is BQVKZSHYKWUNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-13-17(22-19(28-13)14-8-4-3-5-9-14)12-27-21(26)18-15-10-6-7-11-16(15)20(25)24(2)23-18/h3-11H,12H2,1-2H3.
What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 16588390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).