methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate

C30H30F4N2O7 — CID 163361333

About methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate

methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate (PubChem CID 163361333) has the molecular formula C30H30F4N2O7 and a molecular weight of 606.57 g/mol. Its IUPAC name is methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate.

Molecular Properties

• Compound Name: methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
• PubChem CID: 163361333
• Molecular Formula: C30H30F4N2O7
• Molecular Weight: 606.57 g/mol
• Exact Mass: 606.20
• IUPAC Name: methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
• SMILES: COC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)cc2C)ccc1OCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H30F4N2O7/c1-17-14-19(31)7-10-23(17)42-25-15-18(30(32,33)34)6-9-21(25)26(37)36-20-8-11-24(22(16-20)27(38)40-5)41-13-12-35-28(39)43-29(2,3)4/h6-11,14-16H,12-13H2,1-5H3,(H,35,39)(H,36,37)
• InChIKey: SRAABBKHVVGJHQ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?

The IUPAC name of methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate (CID 163361333) is methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate.

What is the SMILES notation for methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?

The canonical SMILES for methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate is COC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)cc2C)ccc1OCCNC(=O)OC(C)(C)C.

What is the InChIKey of methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?

The InChIKey is SRAABBKHVVGJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N2O7/c1-17-14-19(31)7-10-23(17)42-25-15-18(30(32,33)34)6-9-21(25)26(37)36-20-8-11-24(22(16-20)27(38)40-5)41-13-12-35-28(39)43-29(2,3)4/h6-11,14-16H,12-13H2,1-5H3,(H,35,39)(H,36,37).

What are the key properties of methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate?

methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate has a molecular weight of 606.57 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate is sourced from PubChem (CID 163361333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).