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

C17H17N3O4 — CID 2126116

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2c(C)noc2C)c2ccccc2c1=O
InChIInChI=1S/C17H17N3O4/c1-4-20-16(21)13-8-6-5-7-12(13)15(18-20)17(22)23-9-14-10(2)19-24-11(14)3/h5-8H,4,9H2,1-3H3
InChIKeyIALAAQZNGWQUCY-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.38
Rot. Bonds4

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

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 2126116) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID2126116
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2c(C)noc2C)c2ccccc2c1=O
InChIInChI=1S/C17H17N3O4/c1-4-20-16(21)13-8-6-5-7-12(13)15(18-20)17(22)23-9-14-10(2)19-24-11(14)3/h5-8H,4,9H2,1-3H3
InChIKeyIALAAQZNGWQUCY-UHFFFAOYSA-N
XLogP2.38
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate (CID 2126116) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCc2c(C)noc2C)c2ccccc2c1=O.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is IALAAQZNGWQUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-4-20-16(21)13-8-6-5-7-12(13)15(18-20)17(22)23-9-14-10(2)19-24-11(14)3/h5-8H,4,9H2,1-3H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2126116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).