1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione

C21H18N4O4 — CID 168559726

IUPAC1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione
SMILESCc1cccc(-c2noc(-c3ccccc3NC3=CC(=O)N(CCO)C3=O)n2)c1
InChIInChI=1S/C21H18N4O4/c1-13-5-4-6-14(11-13)19-23-20(29-24-19)15-7-2-3-8-16(15)22-17-12-18(27)25(9-10-26)21(17)28/h2-8,11-12,22,26H,9-10H2,1H3
InChIKeyHIMOTHMUALXAHI-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.37
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione (PubChem CID 168559726) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione
PubChem CID168559726
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione
SMILESCc1cccc(-c2noc(-c3ccccc3NC3=CC(=O)N(CCO)C3=O)n2)c1
InChIInChI=1S/C21H18N4O4/c1-13-5-4-6-14(11-13)19-23-20(29-24-19)15-7-2-3-8-16(15)22-17-12-18(27)25(9-10-26)21(17)28/h2-8,11-12,22,26H,9-10H2,1H3
InChIKeyHIMOTHMUALXAHI-UHFFFAOYSA-N
XLogP2.37
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione (CID 168559726) is 1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione is Cc1cccc(-c2noc(-c3ccccc3NC3=CC(=O)N(CCO)C3=O)n2)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione?
The InChIKey is HIMOTHMUALXAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-13-5-4-6-14(11-13)19-23-20(29-24-19)15-7-2-3-8-16(15)22-17-12-18(27)25(9-10-26)21(17)28/h2-8,11-12,22,26H,9-10H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione has a molecular weight of 390.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168559726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).