ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate

C36H38F5N3O7 — CID 143141645

About ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate

ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate (PubChem CID 143141645) has the molecular formula C36H38F5N3O7 and a molecular weight of 719.70 g/mol. Its IUPAC name is ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate
• PubChem CID: 143141645
• Molecular Formula: C36H38F5N3O7
• Molecular Weight: 719.70 g/mol
• Exact Mass: 719.26
• IUPAC Name: ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate
• SMILES: CCOC(=O)CCCCOc1ccccc1C(Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)NOC
• InChI: InChI=1S/C36H38F5N3O7/c1-5-50-31(45)18-8-9-19-51-29-16-7-6-12-23(29)28(42-49-4)21-44-34(46)32(24-13-10-17-30(48-3)33(24)38)22(2)43(35(44)47)20-25-26(36(39,40)41)14-11-15-27(25)37/h6-7,10-17,28,42H,5,8-9,18-21H2,1-4H3
• InChIKey: MUSFAWXPLDQOPX-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.70
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate?

The IUPAC name of ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate (CID 143141645) is ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate.

What is the SMILES notation for ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate?

The canonical SMILES for ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate is CCOC(=O)CCCCOc1ccccc1C(Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)NOC.

What is the InChIKey of ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate?

The InChIKey is MUSFAWXPLDQOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F5N3O7/c1-5-50-31(45)18-8-9-19-51-29-16-7-6-12-23(29)28(42-49-4)21-44-34(46)32(24-13-10-17-30(48-3)33(24)38)22(2)43(35(44)47)20-25-26(36(39,40)41)14-11-15-27(25)37/h6-7,10-17,28,42H,5,8-9,18-21H2,1-4H3.

What are the key properties of ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate?

ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate has a molecular weight of 719.70 g/mol, XLogP of 6.34, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-(methoxyamino)ethyl]phenoxy]pentanoate is sourced from PubChem (CID 143141645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).