3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione

C22H21N3O5 — CID 662190

IUPAC3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(N(O)C3CC(=O)N(c4ccc(C)cc4)C3=O)C2=O)cc1
InChIInChI=1S/C22H21N3O5/c1-13-3-7-15(8-4-13)23-19(26)11-17(21(23)28)25(30)18-12-20(27)24(22(18)29)16-9-5-14(2)6-10-16/h3-10,17-18,30H,11-12H2,1-2H3
InChIKeyPSRHAGFJVZXJCS-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.96
Rot. Bonds4

About 3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione

3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 662190) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID662190
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(N(O)C3CC(=O)N(c4ccc(C)cc4)C3=O)C2=O)cc1
InChIInChI=1S/C22H21N3O5/c1-13-3-7-15(8-4-13)23-19(26)11-17(21(23)28)25(30)18-12-20(27)24(22(18)29)16-9-5-14(2)6-10-16/h3-10,17-18,30H,11-12H2,1-2H3
InChIKeyPSRHAGFJVZXJCS-UHFFFAOYSA-N
XLogP1.96
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 662190) is 3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(N(O)C3CC(=O)N(c4ccc(C)cc4)C3=O)C2=O)cc1.
What is the InChIKey of 3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is PSRHAGFJVZXJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13-3-7-15(8-4-13)23-19(26)11-17(21(23)28)25(30)18-12-20(27)24(22(18)29)16-9-5-14(2)6-10-16/h3-10,17-18,30H,11-12H2,1-2H3.
What are the key properties of 3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 407.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 662190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).