3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid

C38H37NO8S2 — CID 58792463

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

3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid (PubChem CID 58792463) has the molecular formula C38H37NO8S2 and a molecular weight of 699.85 g/mol. Its IUPAC name is 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid
• PubChem CID: 58792463
• Molecular Formula: C38H37NO8S2
• Molecular Weight: 699.85 g/mol
• Exact Mass: 699.20
• IUPAC Name: 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid
• 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)
• InChIKey: DORCODLACHVTFR-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.85
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid (CID 58792463) is 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid 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-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid?

The InChIKey is DORCODLACHVTFR-UHFFFAOYSA-N. 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).

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

3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid has a molecular weight of 699.85 g/mol, XLogP of 8.40, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58792463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).