(E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C29H36N2O7 — CID 6247509

About (E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 6247509) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is (E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 6247509
• Molecular Formula: C29H36N2O7
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.25
• IUPAC Name: (E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: CCCOc1ccc(C2/C(=C(\[O-])c3ccc(OCC)cc3)C(=O)C(=O)N2CC[NH+]2CCOCC2)cc1OC
• InChI: InChI=1S/C29H36N2O7/c1-4-16-38-23-11-8-21(19-24(23)35-3)26-25(27(32)20-6-9-22(10-7-20)37-5-2)28(33)29(34)31(26)13-12-30-14-17-36-18-15-30/h6-11,19,26,32H,4-5,12-18H2,1-3H3/b27-25+
• InChIKey: BSOXXMSGCFGBOH-IMVLJIQESA-N
• XLogP: 1.02
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 6247509) is (E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCCOc1ccc(C2/C(=C(\[O-])c3ccc(OCC)cc3)C(=O)C(=O)N2CC[NH+]2CCOCC2)cc1OC.

What is the InChIKey of (E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is BSOXXMSGCFGBOH-IMVLJIQESA-N. The full InChI is InChI=1S/C29H36N2O7/c1-4-16-38-23-11-8-21(19-24(23)35-3)26-25(27(32)20-6-9-22(10-7-20)37-5-2)28(33)29(34)31(26)13-12-30-14-17-36-18-15-30/h6-11,19,26,32H,4-5,12-18H2,1-3H3/b27-25+.

What are the key properties of (E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 524.61 g/mol, XLogP of 1.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6247509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).