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

C27H23N3O5 — CID 108585178

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccc(C)c2)c(OC)c1
InChIInChI=1S/C27H23N3O5/c1-15-7-6-8-16(13-15)23-22(24(31)18-12-11-17(34-2)14-21(18)35-3)25(32)26(33)30(23)27-28-19-9-4-5-10-20(19)29-27/h4-14,23,31H,1-3H3,(H,28,29)/b24-22+
InChIKeyPGCNFDJKPXQQOV-ZNTNEXAZSA-N
MW469.50 g/mol
LogP4.51
Rot. Bonds5

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108585178) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108585178
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccc(C)c2)c(OC)c1
InChIInChI=1S/C27H23N3O5/c1-15-7-6-8-16(13-15)23-22(24(31)18-12-11-17(34-2)14-21(18)35-3)25(32)26(33)30(23)27-28-19-9-4-5-10-20(19)29-27/h4-14,23,31H,1-3H3,(H,28,29)/b24-22+
InChIKeyPGCNFDJKPXQQOV-ZNTNEXAZSA-N
XLogP4.51
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.51
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)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585205
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108641055
(4E)-5-(3,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108701637
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594652
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592651
(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)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585185
(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108641025
(4Z)-1-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584395
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585202
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108715241
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108575657

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108585178) is (4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccc(C)c2)c(OC)c1.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is PGCNFDJKPXQQOV-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-15-7-6-8-16(13-15)23-22(24(31)18-12-11-17(34-2)14-21(18)35-3)25(32)26(33)30(23)27-28-19-9-4-5-10-20(19)29-27/h4-14,23,31H,1-3H3,(H,28,29)/b24-22+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 469.50 g/mol, XLogP of 4.51, 5 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)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108585178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).