[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate

C31H31BrN2O5 — CID 3294390

About [2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate

[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate (PubChem CID 3294390) has the molecular formula C31H31BrN2O5 and a molecular weight of 591.50 g/mol. Its IUPAC name is [2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate.

Molecular Properties

• Compound Name: [2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
• PubChem CID: 3294390
• Molecular Formula: C31H31BrN2O5
• Molecular Weight: 591.50 g/mol
• Exact Mass: 590.14
• IUPAC Name: [2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
• SMILES: Cc1cc(OCc2ccccc2)ccc1C([O-])=C1C(=O)C(=O)N(CC[NH+]2CCOCC2)C1c1cccc(Br)c1
• InChI: InChI=1S/C31H31BrN2O5/c1-21-18-25(39-20-22-6-3-2-4-7-22)10-11-26(21)29(35)27-28(23-8-5-9-24(32)19-23)34(31(37)30(27)36)13-12-33-14-16-38-17-15-33/h2-11,18-19,28,35H,12-17,20H2,1H3
• InChIKey: DWKYDHCMBARGNA-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 83.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.50
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate?

The IUPAC name of [2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate (CID 3294390) is [2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate.

What is the SMILES notation for [2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate?

The canonical SMILES for [2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate is Cc1cc(OCc2ccccc2)ccc1C([O-])=C1C(=O)C(=O)N(CC[NH+]2CCOCC2)C1c1cccc(Br)c1.

What is the InChIKey of [2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate?

The InChIKey is DWKYDHCMBARGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN2O5/c1-21-18-25(39-20-22-6-3-2-4-7-22)10-11-26(21)29(35)27-28(23-8-5-9-24(32)19-23)34(31(37)30(27)36)13-12-33-14-16-38-17-15-33/h2-11,18-19,28,35H,12-17,20H2,1H3.

What are the key properties of [2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate?

[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate has a molecular weight of 591.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate is sourced from PubChem (CID 3294390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).