[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate

C21H18N4O4 — CID 55305702

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2nc(-c3ccccc3C)no2)c2ccccc2c1=O
InChIInChI=1S/C21H18N4O4/c1-3-25-20(26)16-11-7-6-10-15(16)18(23-25)21(27)28-12-17-22-19(24-29-17)14-9-5-4-8-13(14)2/h4-11H,3,12H2,1-2H3
InChIKeyDPZZTEHASAVYCO-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.13
Rot. Bonds5

About [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 55305702) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID55305702
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2nc(-c3ccccc3C)no2)c2ccccc2c1=O
InChIInChI=1S/C21H18N4O4/c1-3-25-20(26)16-11-7-6-10-15(16)18(23-25)21(27)28-12-17-22-19(24-29-17)14-9-5-4-8-13(14)2/h4-11H,3,12H2,1-2H3
InChIKeyDPZZTEHASAVYCO-UHFFFAOYSA-N
XLogP3.13
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946872
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethylquinoline-3-carboxylate
CID 8825387
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-3-carboxylate
CID 8607712
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550082
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 8533566
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55444884
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681084
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46622620
4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 55617778
(2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7594767
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478389
(5-acetyl-2-methoxyphenyl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270576

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate (CID 55305702) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCc2nc(-c3ccccc3C)no2)c2ccccc2c1=O.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is DPZZTEHASAVYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-3-25-20(26)16-11-7-6-10-15(16)18(23-25)21(27)28-12-17-22-19(24-29-17)14-9-5-4-8-13(14)2/h4-11H,3,12H2,1-2H3.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55305702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).