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

C23H17N3O5 — CID 108657494

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccco2)cc1
InChIInChI=1S/C23H17N3O5/c1-30-14-10-8-13(9-11-14)20(27)18-19(17-7-4-12-31-17)26(22(29)21(18)28)23-24-15-5-2-3-6-16(15)25-23/h2-12,19,27H,1H3,(H,24,25)/b20-18+
InChIKeyXZTOMQLWZNYQRV-CZIZESTLSA-N
MW415.41 g/mol
LogP3.79
Rot. Bonds4

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

(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108657494) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108657494
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccco2)cc1
InChIInChI=1S/C23H17N3O5/c1-30-14-10-8-13(9-11-14)20(27)18-19(17-7-4-12-31-17)26(22(29)21(18)28)23-24-15-5-2-3-6-16(15)25-23/h2-12,19,27H,1H3,(H,24,25)/b20-18+
InChIKeyXZTOMQLWZNYQRV-CZIZESTLSA-N
XLogP3.79
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108657488
(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608908
(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108657487
(4E)-1-(1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108603348
(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108657451
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108608724
(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108608772
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657466
(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108657439
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711485
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608874
(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698436

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108657494) is (4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccco2)cc1.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is XZTOMQLWZNYQRV-CZIZESTLSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-30-14-10-8-13(9-11-14)20(27)18-19(17-7-4-12-31-17)26(22(29)21(18)28)23-24-15-5-2-3-6-16(15)25-23/h2-12,19,27H,1H3,(H,24,25)/b20-18+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 415.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108657494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).