[4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate

C30H26N2O8 — CID 20594830

About [4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate

[4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate (PubChem CID 20594830) has the molecular formula C30H26N2O8 and a molecular weight of 542.54 g/mol. Its IUPAC name is [4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate
• PubChem CID: 20594830
• Molecular Formula: C30H26N2O8
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.17
• IUPAC Name: [4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Nc1ccc(OC(=O)C(=C)C)c2c1C(=O)c1c(NC(=O)C(=C)C)ccc(OC(=O)C(=C)C)c1C2=O
• InChI: InChI=1S/C30H26N2O8/c1-13(2)27(35)31-17-9-11-19(39-29(37)15(5)6)23-21(17)25(33)22-18(32-28(36)14(3)4)10-12-20(24(22)26(23)34)40-30(38)16(7)8/h9-12H,1,3,5,7H2,2,4,6,8H3,(H,31,35)(H,32,36)
• InChIKey: JIDHSQMMEHMYAP-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate?

The IUPAC name of [4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate (CID 20594830) is [4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate?

The canonical SMILES for [4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Nc1ccc(OC(=O)C(=C)C)c2c1C(=O)c1c(NC(=O)C(=C)C)ccc(OC(=O)C(=C)C)c1C2=O.

What is the InChIKey of [4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate?

The InChIKey is JIDHSQMMEHMYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O8/c1-13(2)27(35)31-17-9-11-19(39-29(37)15(5)6)23-21(17)25(33)22-18(32-28(36)14(3)4)10-12-20(24(22)26(23)34)40-30(38)16(7)8/h9-12H,1,3,5,7H2,2,4,6,8H3,(H,31,35)(H,32,36).

What are the key properties of [4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate?

[4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate has a molecular weight of 542.54 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 20594830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).