6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one

C27H31FN2O5 — CID 91636871

About 6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one

6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one (PubChem CID 91636871) has the molecular formula C27H31FN2O5 and a molecular weight of 482.55 g/mol. Its IUPAC name is 6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
• PubChem CID: 91636871
• Molecular Formula: C27H31FN2O5
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.22
• IUPAC Name: 6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
• SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)OC2
• InChI: InChI=1S/C27H31FN2O5/c1-17(4-10-21-25(32)24-22(16-35-27(24)33)18(2)26(21)34-3)5-11-23(31)30-14-12-29(13-15-30)20-8-6-19(28)7-9-20/h4,6-9,32H,5,10-16H2,1-3H3/b17-4+
• InChIKey: XFQPXYJOVLVKJM-HAVNEIBRSA-N
• XLogP: 4.14
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

The IUPAC name of 6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one (CID 91636871) is 6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one.

What is the SMILES notation for 6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

The canonical SMILES for 6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)OC2.

What is the InChIKey of 6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

The InChIKey is XFQPXYJOVLVKJM-HAVNEIBRSA-N. The full InChI is InChI=1S/C27H31FN2O5/c1-17(4-10-21-25(32)24-22(16-35-27(24)33)18(2)26(21)34-3)5-11-23(31)30-14-12-29(13-15-30)20-8-6-19(28)7-9-20/h4,6-9,32H,5,10-16H2,1-3H3/b17-4+.

What are the key properties of 6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 482.55 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-6-oxohex-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 91636871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).