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

C27H21N3O5 — CID 90998586

IUPAC1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Cc2ccc(-n3c(O)cc(Nc4ccc(O)cc4)c3O)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/h1-14,16,28,31,34-35H,15H2
InChIKeyMVQWCWIDMHJIMM-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.36
Rot. Bonds6

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

1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione (PubChem CID 90998586) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
PubChem CID90998586
Molecular FormulaC27H21N3O5
Molecular Weight467.48 g/mol
Exact Mass467.15
IUPAC Name1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Cc2ccc(-n3c(O)cc(Nc4ccc(O)cc4)c3O)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/h1-14,16,28,31,34-35H,15H2
InChIKeyMVQWCWIDMHJIMM-UHFFFAOYSA-N
XLogP4.36
TPSA115.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione 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 1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione (CID 90998586) is 1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(Cc2ccc(-n3c(O)cc(Nc4ccc(O)cc4)c3O)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione?
The InChIKey is MVQWCWIDMHJIMM-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/h1-14,16,28,31,34-35H,15H2.
What are the key properties of 1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione?
1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione has a molecular weight of 467.48 g/mol, XLogP of 4.36, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2,5-dihydroxy-3-(4-hydroxyanilino)pyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 90998586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).