4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid

C33H35NO8S2 — CID 59711526

About 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid

4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid (PubChem CID 59711526) has the molecular formula C33H35NO8S2 and a molecular weight of 637.78 g/mol. Its IUPAC name is 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid
• PubChem CID: 59711526
• Molecular Formula: C33H35NO8S2
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.18
• IUPAC Name: 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid
• SMILES: COc1ccc2c(CCCCS(=O)(=O)O)c(/C=C3\Oc4ccc(-c5ccccc5)cc4N3CCCCOS(=O)O)ccc2c1
• InChI: InChI=1S/C33H35NO8S2/c1-40-28-15-16-30-26(21-28)12-13-27(29(30)11-5-8-20-44(37,38)39)23-33-34(18-6-7-19-41-43(35)36)31-22-25(14-17-32(31)42-33)24-9-3-2-4-10-24/h2-4,9-10,12-17,21-23H,5-8,11,18-20H2,1H3,(H,35,36)(H,37,38,39)/b33-23-
• InChIKey: VUEMOXIODZOUIV-SNCSUOKWSA-N
• XLogP: 6.86
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid (CID 59711526) is 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid is COc1ccc2c(CCCCS(=O)(=O)O)c(/C=C3\Oc4ccc(-c5ccccc5)cc4N3CCCCOS(=O)O)ccc2c1.

What is the InChIKey of 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid?

The InChIKey is VUEMOXIODZOUIV-SNCSUOKWSA-N. The full InChI is InChI=1S/C33H35NO8S2/c1-40-28-15-16-30-26(21-28)12-13-27(29(30)11-5-8-20-44(37,38)39)23-33-34(18-6-7-19-41-43(35)36)31-22-25(14-17-32(31)42-33)24-9-3-2-4-10-24/h2-4,9-10,12-17,21-23H,5-8,11,18-20H2,1H3,(H,35,36)(H,37,38,39)/b33-23-.

What are the key properties of 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid?

4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid has a molecular weight of 637.78 g/mol, XLogP of 6.86, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfinooxybutyl)-1,3-benzoxazol-2-ylidene]methyl]naphthalen-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59711526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).