3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid

C42H40N3O5+ — CID 58321799

About 3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid

3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid (PubChem CID 58321799) has the molecular formula C42H40N3O5+ and a molecular weight of 666.80 g/mol. Its IUPAC name is 3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid
• PubChem CID: 58321799
• Molecular Formula: C42H40N3O5+
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.30
• IUPAC Name: 3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid
• SMILES: CCCCC1(Cc2ccccc2)/C(=C\C=C(C#N)\C=C\c2oc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C42H39N3O5/c1-2-3-24-42(28-31-11-5-4-6-12-31)38(44(25-23-40(47)48)36-20-19-33-13-7-8-14-34(33)41(36)42)21-17-32(29-43)18-22-39-45(26-27-49-30-46)35-15-9-10-16-37(35)50-39/h4-22,30H,2-3,23-28H2,1H3/p+1
• InChIKey: ASTQLSOTFPBIOR-UHFFFAOYSA-O
• XLogP: 8.06
• TPSA: 107.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid?

The IUPAC name of 3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid (CID 58321799) is 3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid?

The canonical SMILES for 3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid is CCCCC1(Cc2ccccc2)/C(=C\C=C(C#N)\C=C\c2oc3ccccc3[n+]2CCOC=O)N(CCC(=O)O)c2ccc3ccccc3c21.

What is the InChIKey of 3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid?

The InChIKey is ASTQLSOTFPBIOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H39N3O5/c1-2-3-24-42(28-31-11-5-4-6-12-31)38(44(25-23-40(47)48)36-20-19-33-13-7-8-14-34(33)41(36)42)21-17-32(29-43)18-22-39-45(26-27-49-30-46)35-15-9-10-16-37(35)50-39/h4-22,30H,2-3,23-28H2,1H3/p+1.

What are the key properties of 3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid?

3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid has a molecular weight of 666.80 g/mol, XLogP of 8.06, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid is sourced from PubChem (CID 58321799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).