(E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate

C30H35N3O4 — CID 6280315

About (E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate

(E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate (PubChem CID 6280315) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is (E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate.

Molecular Properties

• Compound Name: (E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
• PubChem CID: 6280315
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: (E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
• SMILES: CCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C30H35N3O4/c1-5-19-37-24-13-9-22(10-14-24)27(34)25-26(21-7-11-23(12-8-21)30(2,3)4)33(29(36)28(25)35)17-6-16-32-18-15-31-20-32/h7-15,18,20,26H,5-6,16-17,19H2,1-4H3,(H,34,35)
• InChIKey: IEWRBRGAUVHJDK-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?

The IUPAC name of (E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate (CID 6280315) is (E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate.

What is the SMILES notation for (E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?

The canonical SMILES for (E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate is CCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of (E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?

The InChIKey is IEWRBRGAUVHJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-5-19-37-24-13-9-22(10-14-24)27(34)25-26(21-7-11-23(12-8-21)30(2,3)4)33(29(36)28(25)35)17-6-16-32-18-15-31-20-32/h7-15,18,20,26H,5-6,16-17,19H2,1-4H3,(H,34,35).

What are the key properties of (E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?

(E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate has a molecular weight of 501.63 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate is sourced from PubChem (CID 6280315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).