N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide

C26H20ClFN3O5+ — CID 73452854

About N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide

N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 73452854) has the molecular formula C26H20ClFN3O5+ and a molecular weight of 508.91 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
• PubChem CID: 73452854
• Molecular Formula: C26H20ClFN3O5+
• Molecular Weight: 508.91 g/mol
• Exact Mass: 508.11
• IUPAC Name: N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
• SMILES: COc1ccc(CN2C(=O)C3Oc4ccccc4C3=[N+](CC(=O)Nc3ccc(Cl)cc3F)C2=O)cc1
• InChI: InChI=1S/C26H19ClFN3O5/c1-35-17-9-6-15(7-10-17)13-31-25(33)24-23(18-4-2-3-5-21(18)36-24)30(26(31)34)14-22(32)29-20-11-8-16(27)12-19(20)28/h2-12,24H,13-14H2,1H3/p+1
• InChIKey: IWZWQOKYQBUKIG-UHFFFAOYSA-O
• XLogP: 3.85
• TPSA: 87.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.91
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide?

The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide (CID 73452854) is N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide?

The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide is COc1ccc(CN2C(=O)C3Oc4ccccc4C3=[N+](CC(=O)Nc3ccc(Cl)cc3F)C2=O)cc1.

What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide?

The InChIKey is IWZWQOKYQBUKIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H19ClFN3O5/c1-35-17-9-6-15(7-10-17)13-31-25(33)24-23(18-4-2-3-5-21(18)36-24)30(26(31)34)14-22(32)29-20-11-8-16(27)12-19(20)28/h2-12,24H,13-14H2,1H3/p+1.

What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide?

N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide has a molecular weight of 508.91 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 73452854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).