4-[5-[(1R)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid

C32H32N2O9 — CID 124879551

About 4-[5-[(1R)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid

4-[5-[(1R)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid (PubChem CID 124879551) has the molecular formula C32H32N2O9 and a molecular weight of 588.61 g/mol. Its IUPAC name is 4-[5-[(1R)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(1R)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid
• PubChem CID: 124879551
• Molecular Formula: C32H32N2O9
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.21
• IUPAC Name: 4-[5-[(1R)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid
• SMILES: COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O
• InChI: InChI=1S/C32H32N2O9/c1-40-23-9-7-22(8-10-23)34-15-13-33(14-16-34)19-24-17-26(35)30(37)31(42-24)25(18-29(36)41-2)28-12-11-27(43-28)20-3-5-21(6-4-20)32(38)39/h3-12,17,25,37H,13-16,18-19H2,1-2H3,(H,38,39)/t25-/m1/s1
• InChIKey: UMZXTLROWBYUHW-RUZDIDTESA-N
• XLogP: 4.33
• TPSA: 142.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(1R)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid (CID 124879551) is 4-[5-[(1R)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(1R)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid is COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O.

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

The InChIKey is UMZXTLROWBYUHW-RUZDIDTESA-N. The full InChI is InChI=1S/C32H32N2O9/c1-40-23-9-7-22(8-10-23)34-15-13-33(14-16-34)19-24-17-26(35)30(37)31(42-24)25(18-29(36)41-2)28-12-11-27(43-28)20-3-5-21(6-4-20)32(38)39/h3-12,17,25,37H,13-16,18-19H2,1-2H3,(H,38,39)/t25-/m1/s1.

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

4-[5-[(1R)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid has a molecular weight of 588.61 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1R)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 124879551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).