4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one

About 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one

4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 3954045) has the molecular formula C27H26N3O5+ and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name	4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
PubChem CID	3954045
Molecular Formula	C27H26N3O5+
Molecular Weight	472.52 g/mol
Exact Mass	472.19
IUPAC Name	4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
SMILES	COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[n+]4cc[nH]c4)C3c3ccc(C)cc3)oc12
InChI	InChI=1S/C27H25N3O5/c1-17-7-9-18(10-8-17)23-22(24(31)21-15-19-5-3-6-20(34-2)26(19)35-21)25(32)27(33)30(23)13-4-12-29-14-11-28-16-29/h3,5-11,14-16,23H,4,12-13H2,1-2H3,(H,31,32)/p+1
InChIKey	MDFQJOXTOGZVQM-UHFFFAOYSA-O
XLogP	4.03
TPSA	99.65 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one (CID 3954045) is 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[n+]4cc[nH]c4)C3c3ccc(C)cc3)oc12.

What is the InChIKey of 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?

The InChIKey is MDFQJOXTOGZVQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25N3O5/c1-17-7-9-18(10-8-17)23-22(24(31)21-15-19-5-3-6-20(34-2)26(19)35-21)25(32)27(33)30(23)13-4-12-29-14-11-28-16-29/h3,5-11,14-16,23H,4,12-13H2,1-2H3,(H,31,32)/p+1.

What are the key properties of 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?

4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 472.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3954045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).