[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid

C40H40N2O8S2 — CID 59946755

About [5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid

[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid (PubChem CID 59946755) has the molecular formula C40H40N2O8S2 and a molecular weight of 740.90 g/mol. Its IUPAC name is [5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid
• PubChem CID: 59946755
• Molecular Formula: C40H40N2O8S2
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.22
• IUPAC Name: [5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid
• SMILES: CCC(=C/c1oc2ccc(-c3ccccc3)cc2c1CS(=O)(=O)O)/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)ON1CCCCC1
• InChI: InChI=1S/C40H40N2O8S2/c1-2-29(24-39-35(28-51(43,44)45)34-26-32(16-18-37(34)48-39)30-12-6-3-7-13-30)25-40-42(22-23-52(46,47)50-41-20-10-5-11-21-41)36-27-33(17-19-38(36)49-40)31-14-8-4-9-15-31/h3-4,6-9,12-19,24-27H,2,5,10-11,20-23,28H2,1H3,(H,43,44,45)/b29-24-,40-25-
• InChIKey: LFTBGGMUCSGRAO-NAGWPUCWSA-N
• XLogP: 8.44
• TPSA: 126.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.90
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid?

The IUPAC name of [5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid (CID 59946755) is [5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid.

What is the SMILES notation for [5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid?

The canonical SMILES for [5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid is CCC(=C/c1oc2ccc(-c3ccccc3)cc2c1CS(=O)(=O)O)/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)ON1CCCCC1.

What is the InChIKey of [5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid?

The InChIKey is LFTBGGMUCSGRAO-NAGWPUCWSA-N. The full InChI is InChI=1S/C40H40N2O8S2/c1-2-29(24-39-35(28-51(43,44)45)34-26-32(16-18-37(34)48-39)30-12-6-3-7-13-30)25-40-42(22-23-52(46,47)50-41-20-10-5-11-21-41)36-27-33(17-19-38(36)49-40)31-14-8-4-9-15-31/h3-4,6-9,12-19,24-27H,2,5,10-11,20-23,28H2,1H3,(H,43,44,45)/b29-24-,40-25-.

What are the key properties of [5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid?

[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid has a molecular weight of 740.90 g/mol, XLogP of 8.44, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(2-piperidin-1-yloxysulfonylethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid is sourced from PubChem (CID 59946755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).