3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid

C21H19NO7 — CID 95860212

About 3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid

3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid (PubChem CID 95860212) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid
• PubChem CID: 95860212
• Molecular Formula: C21H19NO7
• Molecular Weight: 397.38 g/mol
• Exact Mass: 397.12
• IUPAC Name: 3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid
• SMILES: COC(=O)C[C@@H](c1ccc(-c2cccc(C(=O)O)c2)o1)c1c(O)cc(C)[nH]c1=O
• InChI: InChI=1S/C21H19NO7/c1-11-8-15(23)19(20(25)22-11)14(10-18(24)28-2)17-7-6-16(29-17)12-4-3-5-13(9-12)21(26)27/h3-9,14H,10H2,1-2H3,(H,26,27)(H2,22,23,25)/t14-/m0/s1
• InChIKey: CKHQJXGXWABWMO-AWEZNQCLSA-N
• XLogP: 3.04
• TPSA: 129.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.38
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid (CID 95860212) is 3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid is COC(=O)C[C@@H](c1ccc(-c2cccc(C(=O)O)c2)o1)c1c(O)cc(C)[nH]c1=O.

What is the InChIKey of 3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid?

The InChIKey is CKHQJXGXWABWMO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19NO7/c1-11-8-15(23)19(20(25)22-11)14(10-18(24)28-2)17-7-6-16(29-17)12-4-3-5-13(9-12)21(26)27/h3-9,14H,10H2,1-2H3,(H,26,27)(H2,22,23,25)/t14-/m0/s1.

What are the key properties of 3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid?

3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid has a molecular weight of 397.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(1R)-1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 95860212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).