bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol

C32H43NO12 — CID 119026061

About bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol

bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol (PubChem CID 119026061) has the molecular formula C32H43NO12 and a molecular weight of 633.69 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol.

Molecular Properties

• Compound Name: bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol
• PubChem CID: 119026061
• Molecular Formula: C32H43NO12
• Molecular Weight: 633.69 g/mol
• Exact Mass: 633.28
• IUPAC Name: bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol
• SMILES: COc1c(C)c(C)c(O)c(C)c1CN(C)CCOc1cc(C)c(O)cc1C(C)C.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C24H35NO4.2C4H4O4/c1-14(2)19-12-21(26)15(3)11-22(19)29-10-9-25(7)13-20-18(6)23(27)16(4)17(5)24(20)28-8;2*5-3(6)1-2-4(7)8/h11-12,14,26-27H,9-10,13H2,1-8H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• InChIKey: SZSMNSNVWDKMMN-LVEZLNDCSA-N
• XLogP: 4.40
• TPSA: 211.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol?

The IUPAC name of bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol (CID 119026061) is bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol.

What is the SMILES notation for bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol?

The canonical SMILES for bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol is COc1c(C)c(C)c(O)c(C)c1CN(C)CCOc1cc(C)c(O)cc1C(C)C.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol?

The InChIKey is SZSMNSNVWDKMMN-LVEZLNDCSA-N. The full InChI is InChI=1S/C24H35NO4.2C4H4O4/c1-14(2)19-12-21(26)15(3)11-22(19)29-10-9-25(7)13-20-18(6)23(27)16(4)17(5)24(20)28-8;2*5-3(6)1-2-4(7)8/h11-12,14,26-27H,9-10,13H2,1-8H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.

What are the key properties of bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol?

bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol has a molecular weight of 633.69 g/mol, XLogP of 4.40, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-but-2-enedioic acid);3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylamino]methyl]-4-methoxy-2,5,6-trimethylphenol is sourced from PubChem (CID 119026061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).