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

C29H23ClN2O7 — CID 108674135

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

propan-2-yl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]benzoate (PubChem CID 108674135) has the molecular formula C29H23ClN2O7 and a molecular weight of 546.96 g/mol. Its IUPAC name is propan-2-yl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]benzoate
• PubChem CID: 108674135
• Molecular Formula: C29H23ClN2O7
• Molecular Weight: 546.96 g/mol
• Exact Mass: 546.12
• IUPAC Name: propan-2-yl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]benzoate
• SMILES: COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cccc(C(=O)OC(C)C)c4)C3c3ccncc3)oc12
• InChI: InChI=1S/C29H23ClN2O7/c1-15(2)38-29(36)17-5-4-6-20(12-17)32-24(16-7-9-31-10-8-16)23(26(34)28(32)35)25(33)21-13-18-11-19(30)14-22(37-3)27(18)39-21/h4-15,24,34H,1-3H3
• InChIKey: HMOGRAXKYDIKRS-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.96
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]benzoate (CID 108674135) is propan-2-yl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]benzoate.

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

The canonical SMILES for propan-2-yl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]benzoate is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cccc(C(=O)OC(C)C)c4)C3c3ccncc3)oc12.

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

The InChIKey is HMOGRAXKYDIKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O7/c1-15(2)38-29(36)17-5-4-6-20(12-17)32-24(16-7-9-31-10-8-16)23(26(34)28(32)35)25(33)21-13-18-11-19(30)14-22(37-3)27(18)39-21/h4-15,24,34H,1-3H3.

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

propan-2-yl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]benzoate has a molecular weight of 546.96 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108674135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).