2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

C27H19ClFN3O8 — CID 124532068

About 2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 124532068) has the molecular formula C27H19ClFN3O8 and a molecular weight of 567.91 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 124532068
• Molecular Formula: C27H19ClFN3O8
• Molecular Weight: 567.91 g/mol
• Exact Mass: 567.08
• IUPAC Name: 2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H19ClFN3O8/c1-37-22-10-14(9-19(28)24(22)38-12-23(33)30-16-4-2-15(29)3-5-16)8-18-25(34)31-27(36)32(26(18)35)17-6-7-20-21(11-17)40-13-39-20/h2-11H,12-13H2,1H3,(H,30,33)(H,31,34,36)/b18-8+
• InChIKey: AZHSOVWIAVBYEQ-QGMBQPNBSA-N
• XLogP: 3.90
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.91
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 124532068) is 2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is AZHSOVWIAVBYEQ-QGMBQPNBSA-N. The full InChI is InChI=1S/C27H19ClFN3O8/c1-37-22-10-14(9-19(28)24(22)38-12-23(33)30-16-4-2-15(29)3-5-16)8-18-25(34)31-27(36)32(26(18)35)17-6-7-20-21(11-17)40-13-39-20/h2-11H,12-13H2,1H3,(H,30,33)(H,31,34,36)/b18-8+.

What are the key properties of 2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 567.91 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 124532068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).