3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate

C29H34N2O7 — CID 3311861

About 3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate

3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate (PubChem CID 3311861) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate
• PubChem CID: 3311861
• Molecular Formula: C29H34N2O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate
• SMILES: CC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)C1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C29H34N2O7/c1-6-30(7-2)13-10-14-31-25(19-16-22(35-3)28(37-5)23(17-19)36-4)24(27(33)29(31)34)26(32)21-15-18-11-8-9-12-20(18)38-21/h8-9,11-12,15-17,25,33H,6-7,10,13-14H2,1-5H3
• InChIKey: HJDZGMKXGDPYOU-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 105.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate (CID 3311861) is 3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate is CC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)C1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate?

The InChIKey is HJDZGMKXGDPYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-6-30(7-2)13-10-14-31-25(19-16-22(35-3)28(37-5)23(17-19)36-4)24(27(33)29(31)34)26(32)21-15-18-11-8-9-12-20(18)38-21/h8-9,11-12,15-17,25,33H,6-7,10,13-14H2,1-5H3.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate?

3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate has a molecular weight of 522.60 g/mol, XLogP of 2.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 3311861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).