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

C28H25N3O5 — CID 108605621

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccc(O)c2)cc1C
InChIInChI=1S/C28H25N3O5/c1-3-13-36-22-12-11-18(14-16(22)2)25(33)23-24(17-7-6-8-19(32)15-17)31(27(35)26(23)34)28-29-20-9-4-5-10-21(20)30-28/h4-12,14-15,24,32-33H,3,13H2,1-2H3,(H,29,30)/b25-23+
InChIKeyQDLDXEQBAYFNEQ-WJTDDFOZSA-N
MW483.52 g/mol
LogP4.99
Rot. Bonds6

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108605621) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108605621
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccc(O)c2)cc1C
InChIInChI=1S/C28H25N3O5/c1-3-13-36-22-12-11-18(14-16(22)2)25(33)23-24(17-7-6-8-19(32)15-17)31(27(35)26(23)34)28-29-20-9-4-5-10-21(20)30-28/h4-12,14-15,24,32-33H,3,13H2,1-2H3,(H,29,30)/b25-23+
InChIKeyQDLDXEQBAYFNEQ-WJTDDFOZSA-N
XLogP4.99
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.99
H-Bond Donors ≤ 53
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

2-[(3E)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108709756
(4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108583426
(4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108716901
(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609873
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585202
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108647898
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616749
(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605558
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616663
2-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108715354
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711494
(4E)-1-(1H-benzimidazol-2-yl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605624

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108605621) is (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccc(O)c2)cc1C.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is QDLDXEQBAYFNEQ-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-3-13-36-22-12-11-18(14-16(22)2)25(33)23-24(17-7-6-8-19(32)15-17)31(27(35)26(23)34)28-29-20-9-4-5-10-21(20)30-28/h4-12,14-15,24,32-33H,3,13H2,1-2H3,(H,29,30)/b25-23+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 483.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).