(4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C30H27N3O5 — CID 108701552

About (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108701552) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108701552
• Molecular Formula: C30H27N3O5
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.20
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2nc3ccccc3[nH]2)cc1OC
• InChI: InChI=1S/C30H27N3O5/c1-37-23-14-13-19(16-24(23)38-2)26-25(27(34)20-12-11-17-7-3-4-8-18(17)15-20)28(35)29(36)33(26)30-31-21-9-5-6-10-22(21)32-30/h5-6,9-16,26,34H,3-4,7-8H2,1-2H3,(H,31,32)/b27-25+
• InChIKey: NGCGVVBMKDNFSK-IMVLJIQESA-N
• XLogP: 5.09
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108701552) is (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2nc3ccccc3[nH]2)cc1OC.

What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is NGCGVVBMKDNFSK-IMVLJIQESA-N. The full InChI is InChI=1S/C30H27N3O5/c1-37-23-14-13-19(16-24(23)38-2)26-25(27(34)20-12-11-17-7-3-4-8-18(17)15-20)28(35)29(36)33(26)30-31-21-9-5-6-10-22(21)32-30/h5-6,9-16,26,34H,3-4,7-8H2,1-2H3,(H,31,32)/b27-25+.

What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(1H-benzimidazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 509.56 g/mol, XLogP of 5.09, 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)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108701552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).