5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid

C27H29N2O6+ — CID 102086761

About 5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid

5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid (PubChem CID 102086761) has the molecular formula C27H29N2O6+ and a molecular weight of 477.54 g/mol. Its IUPAC name is 5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid
• PubChem CID: 102086761
• Molecular Formula: C27H29N2O6+
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.20
• IUPAC Name: 5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid
• SMILES: O=C(O)CCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCC(=O)O)Oc2ccccc21
• InChI: InChI=1S/C27H28N2O6/c30-26(31)16-5-7-18-28-20-10-1-3-12-22(20)34-24(28)14-9-15-25-29(19-8-6-17-27(32)33)21-11-2-4-13-23(21)35-25/h1-4,9-15H,5-8,16-19H2,(H-,30,31,32,33)/p+1
• InChIKey: SVSDBUWSVGNUMS-UHFFFAOYSA-O
• XLogP: 4.98
• TPSA: 104.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid?

The IUPAC name of 5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid (CID 102086761) is 5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid.

What is the SMILES notation for 5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid?

The canonical SMILES for 5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid is O=C(O)CCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCC(=O)O)Oc2ccccc21.

What is the InChIKey of 5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid?

The InChIKey is SVSDBUWSVGNUMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28N2O6/c30-26(31)16-5-7-18-28-20-10-1-3-12-22(20)34-24(28)14-9-15-25-29(19-8-6-17-27(32)33)21-11-2-4-13-23(21)35-25/h1-4,9-15H,5-8,16-19H2,(H-,30,31,32,33)/p+1.

What are the key properties of 5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid?

5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid has a molecular weight of 477.54 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid is sourced from PubChem (CID 102086761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).