1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione

C27H21N3O5 — CID 59562100

IUPAC1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)CC(Nc4ccc(O)cc4)C3=O)cc2)cc1
InChIInChI=1S/C27H21N3O5/c31-22-11-5-19(6-12-22)28-23-16-26(34)30(27(23)35)21-9-3-18(4-10-21)15-17-1-7-20(8-2-17)29-24(32)13-14-25(29)33/h1-14,23,28,31H,15-16H2
InChIKeyIQCZLAGMIPVBKE-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.16
Rot. Bonds6

About 1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione

1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione (PubChem CID 59562100) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
PubChem CID59562100
Molecular FormulaC27H21N3O5
Molecular Weight467.48 g/mol
Exact Mass467.15
IUPAC Name1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)CC(Nc4ccc(O)cc4)C3=O)cc2)cc1
InChIInChI=1S/C27H21N3O5/c31-22-11-5-19(6-12-22)28-23-16-26(34)30(27(23)35)21-9-3-18(4-10-21)15-17-1-7-20(8-2-17)29-24(32)13-14-25(29)33/h1-14,23,28,31H,15-16H2
InChIKeyIQCZLAGMIPVBKE-UHFFFAOYSA-N
XLogP3.16
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione (CID 59562100) is 1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)CC(Nc4ccc(O)cc4)C3=O)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione?
The InChIKey is IQCZLAGMIPVBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5/c31-22-11-5-19(6-12-22)28-23-16-26(34)30(27(23)35)21-9-3-18(4-10-21)15-17-1-7-20(8-2-17)29-24(32)13-14-25(29)33/h1-14,23,28,31H,15-16H2.
What are the key properties of 1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione?
1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione has a molecular weight of 467.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 59562100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).