sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate

C33H35N2NaO8 — CID 23705838

About sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate

sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate (PubChem CID 23705838) has the molecular formula C33H35N2NaO8 and a molecular weight of 610.64 g/mol. Its IUPAC name is sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate.

Molecular Properties

• Compound Name: sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate
• PubChem CID: 23705838
• Molecular Formula: C33H35N2NaO8
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.23
• IUPAC Name: sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate
• SMILES: COc1ccc(C(=O)/C(Cc2cc(OC(C)C)c(OC(C)C)c(OC(C)C)c2)=C(/C(=O)[O-])c2ccc3nonc3c2)cc1.[Na+]
• InChI: InChI=1S/C33H36N2O8.Na/c1-18(2)40-28-15-21(16-29(41-19(3)4)32(28)42-20(5)6)14-25(31(36)22-8-11-24(39-7)12-9-22)30(33(37)38)23-10-13-26-27(17-23)35-43-34-26;/h8-13,15-20H,14H2,1-7H3,(H,37,38);/q;+1/p-1/b30-25+
• InChIKey: DQJGYHNVNNVZSR-KEDMHLQRSA-M
• XLogP: 2.23
• TPSA: 133.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate?

The IUPAC name of sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate (CID 23705838) is sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate.

What is the SMILES notation for sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate?

The canonical SMILES for sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate is COc1ccc(C(=O)/C(Cc2cc(OC(C)C)c(OC(C)C)c(OC(C)C)c2)=C(/C(=O)[O-])c2ccc3nonc3c2)cc1.[Na+].

What is the InChIKey of sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate?

The InChIKey is DQJGYHNVNNVZSR-KEDMHLQRSA-M. The full InChI is InChI=1S/C33H36N2O8.Na/c1-18(2)40-28-15-21(16-29(41-19(3)4)32(28)42-20(5)6)14-25(31(36)22-8-11-24(39-7)12-9-22)30(33(37)38)23-10-13-26-27(17-23)35-43-34-26;/h8-13,15-20H,14H2,1-7H3,(H,37,38);/q;+1/p-1/b30-25+;.

What are the key properties of sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate?

sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate has a molecular weight of 610.64 g/mol, XLogP of 2.23, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (E)-2-(2,1,3-benzoxadiazol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]but-2-enoate is sourced from PubChem (CID 23705838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).