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

C30H26N2O10 — CID 46918715

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

dimethyl (Z)-2-[benzoyl-[(E)-[2-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxynaphthalen-1-yl]methylideneamino]amino]but-2-enedioate (PubChem CID 46918715) has the molecular formula C30H26N2O10 and a molecular weight of 574.54 g/mol. Its IUPAC name is dimethyl (Z)-2-[benzoyl-[(E)-[2-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxynaphthalen-1-yl]methylideneamino]amino]but-2-enedioate.

Molecular Properties

• Compound Name: dimethyl (Z)-2-[benzoyl-[(E)-[2-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxynaphthalen-1-yl]methylideneamino]amino]but-2-enedioate
• PubChem CID: 46918715
• Molecular Formula: C30H26N2O10
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.16
• IUPAC Name: dimethyl (Z)-2-[benzoyl-[(E)-[2-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxynaphthalen-1-yl]methylideneamino]amino]but-2-enedioate
• SMILES: COC(=O)/C=C(/C(=O)OC)N(/N=C/c1c(O/C(=C/C(=O)OC)C(=O)OC)ccc2ccccc12)C(=O)c1ccccc1
• InChI: InChI=1S/C30H26N2O10/c1-38-26(33)16-23(29(36)40-3)32(28(35)20-11-6-5-7-12-20)31-18-22-21-13-9-8-10-19(21)14-15-24(22)42-25(30(37)41-4)17-27(34)39-2/h5-18H,1-4H3/b23-16-,25-17+,31-18+
• InChIKey: NLABWXNIMHQDKJ-STWMIRFZSA-N
• XLogP: 3.15
• TPSA: 147.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	3.15
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-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxynaphthalen-1-yl]methylideneamino]amino]but-2-enedioate?

The IUPAC name of dimethyl (Z)-2-[benzoyl-[(E)-[2-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxynaphthalen-1-yl]methylideneamino]amino]but-2-enedioate (CID 46918715) is dimethyl (Z)-2-[benzoyl-[(E)-[2-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxynaphthalen-1-yl]methylideneamino]amino]but-2-enedioate.

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

The canonical SMILES for dimethyl (Z)-2-[benzoyl-[(E)-[2-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxynaphthalen-1-yl]methylideneamino]amino]but-2-enedioate is COC(=O)/C=C(/C(=O)OC)N(/N=C/c1c(O/C(=C/C(=O)OC)C(=O)OC)ccc2ccccc12)C(=O)c1ccccc1.

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

The InChIKey is NLABWXNIMHQDKJ-STWMIRFZSA-N. The full InChI is InChI=1S/C30H26N2O10/c1-38-26(33)16-23(29(36)40-3)32(28(35)20-11-6-5-7-12-20)31-18-22-21-13-9-8-10-19(21)14-15-24(22)42-25(30(37)41-4)17-27(34)39-2/h5-18H,1-4H3/b23-16-,25-17+,31-18+.

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

dimethyl (Z)-2-[benzoyl-[(E)-[2-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxynaphthalen-1-yl]methylideneamino]amino]but-2-enedioate has a molecular weight of 574.54 g/mol, XLogP of 3.15, 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-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]oxynaphthalen-1-yl]methylideneamino]amino]but-2-enedioate is sourced from PubChem (CID 46918715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).