[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate

C30H39FN2O4 — CID 3274997

About [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate

[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate (PubChem CID 3274997) has the molecular formula C30H39FN2O4 and a molecular weight of 510.65 g/mol. Its IUPAC name is [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

• Compound Name: [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
• PubChem CID: 3274997
• Molecular Formula: C30H39FN2O4
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
• SMILES: CC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)c(F)c2)C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C30H39FN2O4/c1-7-32(8-2)16-9-17-33-27(22-12-10-21(11-13-22)19(3)4)26(29(35)30(33)36)28(34)23-14-15-25(24(31)18-23)37-20(5)6/h10-15,18-20,27,34H,7-9,16-17H2,1-6H3
• InChIKey: NLPCAAZKKFOQFX-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 74.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	3.28
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 [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate?

The IUPAC name of [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate (CID 3274997) is [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate.

What is the SMILES notation for [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate?

The canonical SMILES for [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate is CC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)c(F)c2)C1c1ccc(C(C)C)cc1.

What is the InChIKey of [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate?

The InChIKey is NLPCAAZKKFOQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN2O4/c1-7-32(8-2)16-9-17-33-27(22-12-10-21(11-13-22)19(3)4)26(29(35)30(33)36)28(34)23-14-15-25(24(31)18-23)37-20(5)6/h10-15,18-20,27,34H,7-9,16-17H2,1-6H3.

What are the key properties of [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate?

[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate has a molecular weight of 510.65 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 3274997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).