(E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate

C35H40N2O6 — CID 6175053

About (E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate

(E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 6175053) has the molecular formula C35H40N2O6 and a molecular weight of 584.71 g/mol. Its IUPAC name is (E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate
• PubChem CID: 6175053
• Molecular Formula: C35H40N2O6
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.29
• IUPAC Name: (E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate
• SMILES: Cc1cc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C
• InChI: InChI=1S/C35H40N2O6/c1-24(2)23-42-30-14-13-27(21-25(30)3)33(38)31-32(26-9-7-12-29(22-26)43-28-10-5-4-6-11-28)37(35(40)34(31)39)16-8-15-36-17-19-41-20-18-36/h4-7,9-14,21-22,24,32,38H,8,15-20,23H2,1-3H3/b33-31+
• InChIKey: DQQGLPDWHUBRMO-QOSDPKFLSA-N
• XLogP: 3.35
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	3.35
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 (E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate (CID 6175053) is (E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate is Cc1cc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C.

What is the InChIKey of (E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The InChIKey is DQQGLPDWHUBRMO-QOSDPKFLSA-N. The full InChI is InChI=1S/C35H40N2O6/c1-24(2)23-42-30-14-13-27(21-25(30)3)33(38)31-32(26-9-7-12-29(22-26)43-28-10-5-4-6-11-28)37(35(40)34(31)39)16-8-15-36-17-19-41-20-18-36/h4-7,9-14,21-22,24,32,38H,8,15-20,23H2,1-3H3/b33-31+.

What are the key properties of (E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate?

(E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 584.71 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6175053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).