(4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C31H40N2O7 — CID 3301778

About (4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 3301778) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is (4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 3301778
• Molecular Formula: C31H40N2O7
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.28
• IUPAC Name: (4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(O)c(OCC)c2)cc1C
• InChI: InChI=1S/C31H40N2O7/c1-4-6-16-40-25-11-9-23(19-21(25)3)29(35)27-28(22-8-10-24(34)26(20-22)39-5-2)33(31(37)30(27)36)13-7-12-32-14-17-38-18-15-32/h8-11,19-20,28,34-35H,4-7,12-18H2,1-3H3
• InChIKey: XGAXFLJPXPYLNP-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 112.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 3301778) is (4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(O)c(OCC)c2)cc1C.

What is the InChIKey of (4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is XGAXFLJPXPYLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-4-6-16-40-25-11-9-23(19-21(25)3)29(35)27-28(22-8-10-24(34)26(20-22)39-5-2)33(31(37)30(27)36)13-7-12-32-14-17-38-18-15-32/h8-11,19-20,28,34-35H,4-7,12-18H2,1-3H3.

What are the key properties of (4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 552.67 g/mol, XLogP of 1.81, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 3301778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).