4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate

C33H30BrNO6 — CID 44518853

About 4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate

4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate (PubChem CID 44518853) has the molecular formula C33H30BrNO6 and a molecular weight of 616.51 g/mol. Its IUPAC name is 4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate.

Molecular Properties

• Compound Name: 4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate
• PubChem CID: 44518853
• Molecular Formula: C33H30BrNO6
• Molecular Weight: 616.51 g/mol
• Exact Mass: 615.13
• IUPAC Name: 4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate
• SMILES: C=C1C(C(=O)OCc2c3ccccc3cc3ccccc23)C(c2ccc(Br)cc2)NC1(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C33H30BrNO6/c1-4-39-31(37)33(32(38)40-5-2)20(3)28(29(35-33)21-14-16-24(34)17-15-21)30(36)41-19-27-25-12-8-6-10-22(25)18-23-11-7-9-13-26(23)27/h6-18,28-29,35H,3-5,19H2,1-2H3
• InChIKey: IIJXDHGCKKFVOZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.51
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate?

The IUPAC name of 4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate (CID 44518853) is 4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate.

What is the SMILES notation for 4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate?

The canonical SMILES for 4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate is C=C1C(C(=O)OCc2c3ccccc3cc3ccccc23)C(c2ccc(Br)cc2)NC1(C(=O)OCC)C(=O)OCC.

What is the InChIKey of 4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate?

The InChIKey is IIJXDHGCKKFVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrNO6/c1-4-39-31(37)33(32(38)40-5-2)20(3)28(29(35-33)21-14-16-24(34)17-15-21)30(36)41-19-27-25-12-8-6-10-22(25)18-23-11-7-9-13-26(23)27/h6-18,28-29,35H,3-5,19H2,1-2H3.

What are the key properties of 4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate?

4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate has a molecular weight of 616.51 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(anthracen-9-ylmethyl) 2-O,2-O'-diethyl 5-(4-bromophenyl)-3-methylidenepyrrolidine-2,2,4-tricarboxylate is sourced from PubChem (CID 44518853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).