(3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C24H24ClN3O7 — CID 4024416

About (3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4024416) has the molecular formula C24H24ClN3O7 and a molecular weight of 501.92 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 4024416
• Molecular Formula: C24H24ClN3O7
• Molecular Weight: 501.92 g/mol
• Exact Mass: 501.13
• IUPAC Name: (3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: COc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc([N+](=O)[O-])cc2)cc1Cl
• InChI: InChI=1S/C24H24ClN3O7/c1-34-19-7-4-16(14-18(19)25)22(29)20-21(15-2-5-17(6-3-15)28(32)33)27(24(31)23(20)30)9-8-26-10-12-35-13-11-26/h2-7,14,21,29H,8-13H2,1H3
• InChIKey: FLOQZLKWLRGKKE-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 126.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.92
LogP ≤ 5	0.40
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 (3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4024416) is (3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is COc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc([N+](=O)[O-])cc2)cc1Cl.

What is the InChIKey of (3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is FLOQZLKWLRGKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O7/c1-34-19-7-4-16(14-18(19)25)22(29)20-21(15-2-5-17(6-3-15)28(32)33)27(24(31)23(20)30)9-8-26-10-12-35-13-11-26/h2-7,14,21,29H,8-13H2,1H3.

What are the key properties of (3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 501.92 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4024416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).