(4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate

C47H54N2O9 — CID 176729044

About (4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate

(4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate (PubChem CID 176729044) has the molecular formula C47H54N2O9 and a molecular weight of 790.95 g/mol. Its IUPAC name is (4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
• PubChem CID: 176729044
• Molecular Formula: C47H54N2O9
• Molecular Weight: 790.95 g/mol
• Exact Mass: 790.38
• IUPAC Name: (4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
• SMILES: CCN(CC)c1ccc(C2=C([O-])/C(=C3/C=CC(=[N+](CC)CC)C=C3OC(=O)CCc3cc(C)c(O)c(C)c3C)C2=O)c(OC(=O)COc2cc(C)c(O)c(C)c2C)c1
• InChI: InChI=1S/C47H54N2O9/c1-11-48(12-2)33-16-18-35(38(23-33)57-40(50)20-15-32-21-26(5)44(52)30(9)28(32)7)42-46(54)43(47(42)55)36-19-17-34(49(13-3)14-4)24-39(36)58-41(51)25-56-37-22-27(6)45(53)31(10)29(37)8/h16-19,21-24H,11-15,20,25H2,1-10H3,(H2-,52,53,54,55)
• InChIKey: LOBVXSGOPYFGDI-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 148.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.95
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?

The IUPAC name of (4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate (CID 176729044) is (4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?

The canonical SMILES for (4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate is CCN(CC)c1ccc(C2=C([O-])/C(=C3/C=CC(=[N+](CC)CC)C=C3OC(=O)CCc3cc(C)c(O)c(C)c3C)C2=O)c(OC(=O)COc2cc(C)c(O)c(C)c2C)c1.

What is the InChIKey of (4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?

The InChIKey is LOBVXSGOPYFGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N2O9/c1-11-48(12-2)33-16-18-35(38(23-33)57-40(50)20-15-32-21-26(5)44(52)30(9)28(32)7)42-46(54)43(47(42)55)36-19-17-34(49(13-3)14-4)24-39(36)58-41(51)25-56-37-22-27(6)45(53)31(10)29(37)8/h16-19,21-24H,11-15,20,25H2,1-10H3,(H2-,52,53,54,55).

What are the key properties of (4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?

(4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate has a molecular weight of 790.95 g/mol, XLogP of 6.85, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-[4-(diethylamino)-2-[2-(4-hydroxy-2,3,5-trimethylphenoxy)acetyl]oxyphenyl]-4-[4-diethylazaniumylidene-2-[3-(4-hydroxy-2,3,5-trimethylphenyl)propanoyloxy]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 176729044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).