dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate

C26H24N2O10 — CID 177404478

About dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate

dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate (PubChem CID 177404478) has the molecular formula C26H24N2O10 and a molecular weight of 524.48 g/mol. Its IUPAC name is dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate.

Molecular Properties

• Compound Name: dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate
• PubChem CID: 177404478
• Molecular Formula: C26H24N2O10
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.14
• IUPAC Name: dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate
• SMILES: COC(=O)/C=C(\Oc1ccccc1/C=N/N(C(=O)c1ccccc1)/C(=C\C(=O)OC)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C26H24N2O10/c1-34-22(29)14-19(25(32)36-3)28(24(31)17-10-6-5-7-11-17)27-16-18-12-8-9-13-20(18)38-21(26(33)37-4)15-23(30)35-2/h5-16H,1-4H3/b19-14-,21-15-,27-16+
• InChIKey: BQUDCIWISHMZML-GBATVBDBSA-N
• XLogP: 2.00
• TPSA: 147.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate?

The IUPAC name of dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate (CID 177404478) is dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate.

What is the SMILES notation for dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate?

The canonical SMILES for dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate is COC(=O)/C=C(\Oc1ccccc1/C=N/N(C(=O)c1ccccc1)/C(=C\C(=O)OC)C(=O)OC)C(=O)OC.

What is the InChIKey of dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate?

The InChIKey is BQUDCIWISHMZML-GBATVBDBSA-N. The full InChI is InChI=1S/C26H24N2O10/c1-34-22(29)14-19(25(32)36-3)28(24(31)17-10-6-5-7-11-17)27-16-18-12-8-9-13-20(18)38-21(26(33)37-4)15-23(30)35-2/h5-16H,1-4H3/b19-14-,21-15-,27-16+.

What are the key properties of dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate?

dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate has a molecular weight of 524.48 g/mol, XLogP of 2.00, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (Z)-2-[benzoyl-[(E)-[2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxyphenyl]methylideneamino]amino]but-2-enedioate is sourced from PubChem (CID 177404478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).