2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

C31H35N3O7 — CID 4977741

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4977741) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 4977741
• Molecular Formula: C31H35N3O7
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: COc1cc(C2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)ccc1OCCC(C)C
• InChI: InChI=1S/C31H35N3O7/c1-20(2)9-14-39-23-7-5-21(17-25(23)38-3)28-27(29(35)22-6-8-24-26(18-22)41-16-15-40-24)30(36)31(37)34(28)12-4-11-33-13-10-32-19-33/h5-8,10,13,17-20,28H,4,9,11-12,14-16H2,1-3H3,(H,35,36)
• InChIKey: CSKTTYSYDRKOTK-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 117.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4977741) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is COc1cc(C2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)ccc1OCCC(C)C.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is CSKTTYSYDRKOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-20(2)9-14-39-23-7-5-21(17-25(23)38-3)28-27(29(35)22-6-8-24-26(18-22)41-16-15-40-24)30(36)31(37)34(28)12-4-11-33-13-10-32-19-33/h5-8,10,13,17-20,28H,4,9,11-12,14-16H2,1-3H3,(H,35,36).

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 561.64 g/mol, XLogP of 2.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4977741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).