[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate

C20H14ClN3O4 — CID 31532566

IUPAC[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCc1noc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H14ClN3O4/c1-12-13-6-2-3-7-14(13)20(26)24(12)10-18(25)27-11-17-22-19(28-23-17)15-8-4-5-9-16(15)21/h2-9H,1,10-11H2
InChIKeySLJRNTREIWWQNO-UHFFFAOYSA-N
MW395.80 g/mol
LogP3.56
Rot. Bonds5

About [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate

[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (PubChem CID 31532566) has the molecular formula C20H14ClN3O4 and a molecular weight of 395.80 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
PubChem CID31532566
Molecular FormulaC20H14ClN3O4
Molecular Weight395.80 g/mol
Exact Mass395.07
IUPAC Name[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCc1noc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H14ClN3O4/c1-12-13-6-2-3-7-14(13)20(26)24(12)10-18(25)27-11-17-22-19(28-23-17)15-8-4-5-9-16(15)21/h2-9H,1,10-11H2
InChIKeySLJRNTREIWWQNO-UHFFFAOYSA-N
XLogP3.56
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The IUPAC name of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (CID 31532566) is [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.
What is the SMILES notation for [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The canonical SMILES for [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate is C=C1c2ccccc2C(=O)N1CC(=O)OCc1noc(-c2ccccc2Cl)n1.
What is the InChIKey of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The InChIKey is SLJRNTREIWWQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O4/c1-12-13-6-2-3-7-14(13)20(26)24(12)10-18(25)27-11-17-22-19(28-23-17)15-8-4-5-9-16(15)21/h2-9H,1,10-11H2.
What are the key properties of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate has a molecular weight of 395.80 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate is sourced from PubChem (CID 31532566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).