(4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C24H17N3O4 — CID 108583422

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccccc3[nH]2)C(c2ccc(O)cc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C24H17N3O4/c28-16-12-10-14(11-13-16)20-19(21(29)15-6-2-1-3-7-15)22(30)23(31)27(20)24-25-17-8-4-5-9-18(17)26-24/h1-13,20,28-29H,(H,25,26)/b21-19+
InChIKeyHVDNFEYUIMUVHS-XUTLUUPISA-N
MW411.42 g/mol
LogP3.89
Rot. Bonds3

About (4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108583422) has the molecular formula C24H17N3O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108583422
Molecular FormulaC24H17N3O4
Molecular Weight411.42 g/mol
Exact Mass411.12
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccccc3[nH]2)C(c2ccc(O)cc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C24H17N3O4/c28-16-12-10-14(11-13-16)20-19(21(29)15-6-2-1-3-7-15)22(30)23(31)27(20)24-25-17-8-4-5-9-18(17)26-24/h1-13,20,28-29H,(H,25,26)/b21-19+
InChIKeyHVDNFEYUIMUVHS-XUTLUUPISA-N
XLogP3.89
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583437
(4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583459
(4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108583426
(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698436
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108641052
2-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108709694
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711485
2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108709749
(4E)-1-(1H-benzimidazol-2-yl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601867
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108711464
(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108707479
(4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108603348

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 108583422) is (4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccccc3[nH]2)C(c2ccc(O)cc2)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is HVDNFEYUIMUVHS-XUTLUUPISA-N. The full InChI is InChI=1S/C24H17N3O4/c28-16-12-10-14(11-13-16)20-19(21(29)15-6-2-1-3-7-15)22(30)23(31)27(20)24-25-17-8-4-5-9-18(17)26-24/h1-13,20,28-29H,(H,25,26)/b21-19+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 411.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108583422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).