(3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C28H33FN2O6 — CID 4617593

About (3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4617593) has the molecular formula C28H33FN2O6 and a molecular weight of 512.58 g/mol. Its IUPAC name is (3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 4617593
• Molecular Formula: C28H33FN2O6
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.23
• IUPAC Name: (3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: COc1ccccc1C1C(=C([O-])c2ccc(OC(C)C)c(F)c2)C(=O)C(=O)N1CCC[NH+]1CCOCC1
• InChI: InChI=1S/C28H33FN2O6/c1-18(2)37-23-10-9-19(17-21(23)29)26(32)24-25(20-7-4-5-8-22(20)35-3)31(28(34)27(24)33)12-6-11-30-13-15-36-16-14-30/h4-5,7-10,17-18,25,32H,6,11-16H2,1-3H3
• InChIKey: MMEKQQPNRAYGNI-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4617593) is (3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is COc1ccccc1C1C(=C([O-])c2ccc(OC(C)C)c(F)c2)C(=O)C(=O)N1CCC[NH+]1CCOCC1.

What is the InChIKey of (3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is MMEKQQPNRAYGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O6/c1-18(2)37-23-10-9-19(17-21(23)29)26(32)24-25(20-7-4-5-8-22(20)35-3)31(28(34)27(24)33)12-6-11-30-13-15-36-16-14-30/h4-5,7-10,17-18,25,32H,6,11-16H2,1-3H3.

What are the key properties of (3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 512.58 g/mol, XLogP of 1.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4617593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).