1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C31H28N4O5 — CID 108711503

About 1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108711503) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 108711503
• Molecular Formula: C31H28N4O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.21
• IUPAC Name: 1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCN(CC)c1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C31H28N4O5/c1-4-34(5-2)20-15-13-18(14-16-20)26-25(27(36)24-17-19-9-8-12-23(39-3)29(19)40-24)28(37)30(38)35(26)31-32-21-10-6-7-11-22(21)33-31/h6-17,26,37H,4-5H2,1-3H3,(H,32,33)
• InChIKey: DLKFJOOCKACDAP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 111.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 108711503) is 1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCN(CC)c1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of 1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is DLKFJOOCKACDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-4-34(5-2)20-15-13-18(14-16-20)26-25(27(36)24-17-19-9-8-12-23(39-3)29(19)40-24)28(37)30(38)35(26)31-32-21-10-6-7-11-22(21)33-31/h6-17,26,37H,4-5H2,1-3H3,(H,32,33).

What are the key properties of 1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 536.59 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108711503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).