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

C29H35N3O7 — CID 6152718

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

(E)-[2-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 6152718) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is (E)-[2-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-[2-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 6152718
• Molecular Formula: C29H35N3O7
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.25
• IUPAC Name: (E)-[2-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: Cc1cc(OCC(C)C)ccc1/C([O-])=C1\C(=O)C(=O)N(CCC[NH+]2CCOCC2)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H35N3O7/c1-19(2)18-39-23-9-10-24(20(3)17-23)27(33)25-26(21-5-7-22(8-6-21)32(36)37)31(29(35)28(25)34)12-4-11-30-13-15-38-16-14-30/h5-10,17,19,26,33H,4,11-16,18H2,1-3H3/b27-25+
• InChIKey: LOIAFFWNLQBGBI-IMVLJIQESA-N
• XLogP: 1.47
• TPSA: 126.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	1.47
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-[2-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-[2-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 6152718) is (E)-[2-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

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

The canonical SMILES for (E)-[2-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is Cc1cc(OCC(C)C)ccc1/C([O-])=C1\C(=O)C(=O)N(CCC[NH+]2CCOCC2)C1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is LOIAFFWNLQBGBI-IMVLJIQESA-N. The full InChI is InChI=1S/C29H35N3O7/c1-19(2)18-39-23-9-10-24(20(3)17-23)27(33)25-26(21-5-7-22(8-6-21)32(36)37)31(29(35)28(25)34)12-4-11-30-13-15-38-16-14-30/h5-10,17,19,26,33H,4,11-16,18H2,1-3H3/b27-25+.

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

(E)-[2-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 537.61 g/mol, XLogP of 1.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[2-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6152718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).