1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione

C20H17N3O4 — CID 168560502

IUPAC1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione
SMILESCc1cccc(-c2nc3ccc(NC4=CC(=O)N(CCO)C4=O)cc3o2)c1
InChIInChI=1S/C20H17N3O4/c1-12-3-2-4-13(9-12)19-22-15-6-5-14(10-17(15)27-19)21-16-11-18(25)23(7-8-24)20(16)26/h2-6,9-11,21,24H,7-8H2,1H3
InChIKeyOQQKBQWNCQJEKM-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.46
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione (PubChem CID 168560502) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione
PubChem CID168560502
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione
SMILESCc1cccc(-c2nc3ccc(NC4=CC(=O)N(CCO)C4=O)cc3o2)c1
InChIInChI=1S/C20H17N3O4/c1-12-3-2-4-13(9-12)19-22-15-6-5-14(10-17(15)27-19)21-16-11-18(25)23(7-8-24)20(16)26/h2-6,9-11,21,24H,7-8H2,1H3
InChIKeyOQQKBQWNCQJEKM-UHFFFAOYSA-N
XLogP2.46
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)amino]pyrrole-2,5-dione
CID 168560585
1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558280
3-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559260
1-(2-hydroxyethyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]pyrrole-2,5-dione
CID 168559726
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid
CID 168558598
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]formamide
CID 168654349
6-methyl-2-(3-methylphenyl)-1,3-benzoxazole
CID 17360080
3-[(4-chloro-3-ethyl-2-methylquinolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557920
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557915

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione (CID 168560502) is 1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione is Cc1cccc(-c2nc3ccc(NC4=CC(=O)N(CCO)C4=O)cc3o2)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione?
The InChIKey is OQQKBQWNCQJEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-12-3-2-4-13(9-12)19-22-15-6-5-14(10-17(15)27-19)21-16-11-18(25)23(7-8-24)20(16)26/h2-6,9-11,21,24H,7-8H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione has a molecular weight of 363.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione is sourced from PubChem (CID 168560502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).