(4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C24H15Cl2N3O4 — CID 108583459

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccccc3[nH]2)C(c2ccc(O)cc2)/C1=C(\O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H15Cl2N3O4/c25-15-10-7-13(11-16(15)26)21(31)19-20(12-5-8-14(30)9-6-12)29(23(33)22(19)32)24-27-17-3-1-2-4-18(17)28-24/h1-11,20,30-31H,(H,27,28)/b21-19+
InChIKeyVPVOACUYHDNCSJ-XUTLUUPISA-N
MW480.31 g/mol
LogP5.20
Rot. Bonds3

About (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108583459) has the molecular formula C24H15Cl2N3O4 and a molecular weight of 480.31 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108583459
Molecular FormulaC24H15Cl2N3O4
Molecular Weight480.31 g/mol
Exact Mass479.04
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccccc3[nH]2)C(c2ccc(O)cc2)/C1=C(\O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H15Cl2N3O4/c25-15-10-7-13(11-16(15)26)21(31)19-20(12-5-8-14(30)9-6-12)29(23(33)22(19)32)24-27-17-3-1-2-4-18(17)28-24/h1-11,20,30-31H,(H,27,28)/b21-19+
InChIKeyVPVOACUYHDNCSJ-XUTLUUPISA-N
XLogP5.20
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.31
LogP ≤ 55.20
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)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108583422
(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-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601867
(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720942
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616640
(4E)-1-(1H-benzimidazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108583426
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)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108641025
2-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108709709
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616553
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616379
(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108711471

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108583459) is (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccccc3[nH]2)C(c2ccc(O)cc2)/C1=C(\O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VPVOACUYHDNCSJ-XUTLUUPISA-N. The full InChI is InChI=1S/C24H15Cl2N3O4/c25-15-10-7-13(11-16(15)26)21(31)19-20(12-5-8-14(30)9-6-12)29(23(33)22(19)32)24-27-17-3-1-2-4-18(17)28-24/h1-11,20,30-31H,(H,27,28)/b21-19+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 480.31 g/mol, XLogP of 5.20, 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)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108583459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).