(3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate

C31H25N3O6 — CID 4541324

About (3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate

(3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 4541324) has the molecular formula C31H25N3O6 and a molecular weight of 535.56 g/mol. Its IUPAC name is (3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
• PubChem CID: 4541324
• Molecular Formula: C31H25N3O6
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.17
• IUPAC Name: (3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
• SMILES: Cc1cc(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H25N3O6/c1-20-16-24(11-14-26(20)40-19-21-6-3-2-4-7-21)29(35)27-28(23-9-12-25(13-10-23)34(38)39)33(31(37)30(27)36)18-22-8-5-15-32-17-22/h2-17,28,35H,18-19H2,1H3
• InChIKey: XACQNWLBRJEQQC-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 126.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
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'}, {'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 (3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?

The IUPAC name of (3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate (CID 4541324) is (3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate is Cc1cc(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1.

What is the InChIKey of (3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?

The InChIKey is XACQNWLBRJEQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O6/c1-20-16-24(11-14-26(20)40-19-21-6-3-2-4-7-21)29(35)27-28(23-9-12-25(13-10-23)34(38)39)33(31(37)30(27)36)18-22-8-5-15-32-17-22/h2-17,28,35H,18-19H2,1H3.

What are the key properties of (3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?

(3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 535.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4541324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).