3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate

C38H35NO8S2-2 — CID 58792462

About 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate

3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate (PubChem CID 58792462) has the molecular formula C38H35NO8S2-2 and a molecular weight of 697.83 g/mol. Its IUPAC name is 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate
• PubChem CID: 58792462
• Molecular Formula: C38H35NO8S2-2
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.18
• IUPAC Name: 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1oc2ccc(-c3ccccc3)cc2c1CCCS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C38H37NO8S2/c1-2-27(23-37-32(15-9-21-48(40,41)42)33-25-30(16-18-35(33)46-37)28-11-5-3-6-12-28)24-38-39(20-10-22-49(43,44)45)34-26-31(17-19-36(34)47-38)29-13-7-4-8-14-29/h3-8,11-14,16-19,23-26H,2,9-10,15,20-22H2,1H3,(H,40,41,42)(H,43,44,45)/p-2
• InChIKey: DORCODLACHVTFR-UHFFFAOYSA-L
• XLogP: 7.71
• TPSA: 140.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
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 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate (CID 58792462) is 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate is CCC(=Cc1oc2ccc(-c3ccccc3)cc2c1CCCS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate?

The InChIKey is DORCODLACHVTFR-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H37NO8S2/c1-2-27(23-37-32(15-9-21-48(40,41)42)33-25-30(16-18-35(33)46-37)28-11-5-3-6-12-28)24-38-39(20-10-22-49(43,44)45)34-26-31(17-19-36(34)47-38)29-13-7-4-8-14-29/h3-8,11-14,16-19,23-26H,2,9-10,15,20-22H2,1H3,(H,40,41,42)(H,43,44,45)/p-2.

What are the key properties of 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate?

3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate has a molecular weight of 697.83 g/mol, XLogP of 7.71, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate is sourced from PubChem (CID 58792462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).