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

C22H18N2O4 — CID 90872438

IUPAC1-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione
SMILESCc1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)cc3)cc2)c1O
InChIInChI=1S/C22H18N2O4/c1-14-12-21(27)24(22(14)28)18-8-4-16(5-9-18)13-15-2-6-17(7-3-15)23-19(25)10-11-20(23)26/h2-12,27-28H,13H2,1H3
InChIKeyOJSMPDFRKVOLMT-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.22
Rot. Bonds4

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

1-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione (PubChem CID 90872438) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione
PubChem CID90872438
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name1-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione
SMILESCc1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)cc3)cc2)c1O
InChIInChI=1S/C22H18N2O4/c1-14-12-21(27)24(22(14)28)18-8-4-16(5-9-18)13-15-2-6-17(7-3-15)23-19(25)10-11-20(23)26/h2-12,27-28H,13H2,1H3
InChIKeyOJSMPDFRKVOLMT-UHFFFAOYSA-N
XLogP3.22
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione (CID 90872438) is 1-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione is Cc1cc(O)n(-c2ccc(Cc3ccc(N4C(=O)C=CC4=O)cc3)cc2)c1O.
What is the InChIKey of 1-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione?
The InChIKey is OJSMPDFRKVOLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-14-12-21(27)24(22(14)28)18-8-4-16(5-9-18)13-15-2-6-17(7-3-15)23-19(25)10-11-20(23)26/h2-12,27-28H,13H2,1H3.
What are the key properties of 1-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione?
1-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione has a molecular weight of 374.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 90872438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).