methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate

C28H22N2O7 — CID 3443382

About methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate

methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate (PubChem CID 3443382) has the molecular formula C28H22N2O7 and a molecular weight of 498.49 g/mol. Its IUPAC name is methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate
• PubChem CID: 3443382
• Molecular Formula: C28H22N2O7
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.14
• IUPAC Name: methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2cccnc2)cc1
• InChI: InChI=1S/C28H22N2O7/c1-35-20-7-3-6-19-13-21(37-26(19)20)24(31)22-23(17-8-10-18(11-9-17)28(34)36-2)30(27(33)25(22)32)15-16-5-4-12-29-14-16/h3-14,23,32H,15H2,1-2H3
• InChIKey: WQQVIXHAWVNCSI-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate?

The IUPAC name of methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate (CID 3443382) is methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate.

What is the SMILES notation for methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate?

The canonical SMILES for methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2cccnc2)cc1.

What is the InChIKey of methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate?

The InChIKey is WQQVIXHAWVNCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O7/c1-35-20-7-3-6-19-13-21(37-26(19)20)24(31)22-23(17-8-10-18(11-9-17)28(34)36-2)30(27(33)25(22)32)15-16-5-4-12-29-14-16/h3-14,23,32H,15H2,1-2H3.

What are the key properties of methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate?

methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate has a molecular weight of 498.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 3443382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).