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

C29H28N4O4 — CID 108711485

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C29H28N4O4/c1-4-32(5-2)20-14-10-18(11-15-20)25-24(26(34)19-12-16-21(37-3)17-13-19)27(35)28(36)33(25)29-30-22-8-6-7-9-23(22)31-29/h6-17,25,34H,4-5H2,1-3H3,(H,30,31)/b26-24+
InChIKeyQNGUVDVDRXEWPG-SHHOIMCASA-N
MW496.57 g/mol
LogP5.04
Rot. Bonds7

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

(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108711485) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108711485
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C29H28N4O4/c1-4-32(5-2)20-14-10-18(11-15-20)25-24(26(34)19-12-16-21(37-3)17-13-19)27(35)28(36)33(25)29-30-22-8-6-7-9-23(22)31-29/h6-17,25,34H,4-5H2,1-3H3,(H,30,31)/b26-24+
InChIKeyQNGUVDVDRXEWPG-SHHOIMCASA-N
XLogP5.04
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.04
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-[4-(diethylamino)phenyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108711454
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108711464
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711461
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108711471
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108711456
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 108711438
(4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]pyrrolidine-2,3-dione
CID 108711428
(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)-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)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108603348
(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-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108641052

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108711485) is (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is QNGUVDVDRXEWPG-SHHOIMCASA-N. The full InChI is InChI=1S/C29H28N4O4/c1-4-32(5-2)20-14-10-18(11-15-20)25-24(26(34)19-12-16-21(37-3)17-13-19)27(35)28(36)33(25)29-30-22-8-6-7-9-23(22)31-29/h6-17,25,34H,4-5H2,1-3H3,(H,30,31)/b26-24+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 496.57 g/mol, XLogP of 5.04, 7 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-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).