[2-(3-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate

C29H29BrN2O4 — CID 4001053

About [2-(3-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate

[2-(3-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate (PubChem CID 4001053) has the molecular formula C29H29BrN2O4 and a molecular weight of 549.47 g/mol. Its IUPAC name is [2-(3-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate.

Molecular Properties

• Compound Name: [2-(3-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
• PubChem CID: 4001053
• Molecular Formula: C29H29BrN2O4
• Molecular Weight: 549.47 g/mol
• Exact Mass: 548.13
• IUPAC Name: [2-(3-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
• SMILES: Cc1cc(OCc2ccccc2)ccc1C([O-])=C1C(=O)C(=O)N(CC[NH+](C)C)C1c1cccc(Br)c1
• InChI: InChI=1S/C29H29BrN2O4/c1-19-16-23(36-18-20-8-5-4-6-9-20)12-13-24(19)27(33)25-26(21-10-7-11-22(30)17-21)32(15-14-31(2)3)29(35)28(25)34/h4-13,16-17,26,33H,14-15,18H2,1-3H3
• InChIKey: PDIZRAINWNRUFT-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 74.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate?

The IUPAC name of [2-(3-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate (CID 4001053) is [2-(3-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate.

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

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

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

The InChIKey is PDIZRAINWNRUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN2O4/c1-19-16-23(36-18-20-8-5-4-6-9-20)12-13-24(19)27(33)25-26(21-10-7-11-22(30)17-21)32(15-14-31(2)3)29(35)28(25)34/h4-13,16-17,26,33H,14-15,18H2,1-3H3.

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

[2-(3-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate has a molecular weight of 549.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate is sourced from PubChem (CID 4001053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).