ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate

C25H27ClFN5O6 — CID 86689111

About ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate

ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate (PubChem CID 86689111) has the molecular formula C25H27ClFN5O6 and a molecular weight of 547.97 g/mol. Its IUPAC name is ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate
• PubChem CID: 86689111
• Molecular Formula: C25H27ClFN5O6
• Molecular Weight: 547.97 g/mol
• Exact Mass: 547.16
• IUPAC Name: ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate
• SMILES: CCOC(=O)C(Cn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O)=NOC
• InChI: InChI=1S/C25H27ClFN5O6/c1-5-37-22(33)20(30-36-4)14-32-24(34)29-23(28-18-10-11-21(19(27)12-18)38-15(2)3)31(25(32)35)13-16-6-8-17(26)9-7-16/h6-12,15H,5,13-14H2,1-4H3,(H,28,29,34)
• InChIKey: YIGJBVSOWOYXIM-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 126.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.97
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate?

The IUPAC name of ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate (CID 86689111) is ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate.

What is the SMILES notation for ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate?

The canonical SMILES for ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate is CCOC(=O)C(Cn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O)=NOC.

What is the InChIKey of ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate?

The InChIKey is YIGJBVSOWOYXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O6/c1-5-37-22(33)20(30-36-4)14-32-24(34)29-23(28-18-10-11-21(19(27)12-18)38-15(2)3)31(25(32)35)13-16-6-8-17(26)9-7-16/h6-12,15H,5,13-14H2,1-4H3,(H,28,29,34).

What are the key properties of ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate?

ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate has a molecular weight of 547.97 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxyiminopropanoate is sourced from PubChem (CID 86689111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).