methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate

C35H28F6N2O8 — CID 139492440

About methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate

methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate (PubChem CID 139492440) has the molecular formula C35H28F6N2O8 and a molecular weight of 718.60 g/mol. Its IUPAC name is methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate.

Molecular Properties

• Compound Name: methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate
• PubChem CID: 139492440
• Molecular Formula: C35H28F6N2O8
• Molecular Weight: 718.60 g/mol
• Exact Mass: 718.17
• IUPAC Name: methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate
• SMILES: CNC(=O)c1ccc(-c2ccc(C(=O)Nc3cc(C(c4ccc(O)c(C)c4)(C(F)(F)F)C(F)(F)F)ccc3O)c(C(=O)OC)c2)cc1C(=O)OC
• InChI: InChI=1S/C35H28F6N2O8/c1-17-13-20(7-11-27(17)44)33(34(36,37)38,35(39,40)41)21-8-12-28(45)26(16-21)43-30(47)23-10-6-19(15-25(23)32(49)51-4)18-5-9-22(29(46)42-2)24(14-18)31(48)50-3/h5-16,44-45H,1-4H3,(H,42,46)(H,43,47)
• InChIKey: KANOTAFIZJUNJX-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.60
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate?

The IUPAC name of methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate (CID 139492440) is methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate.

What is the SMILES notation for methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate?

The canonical SMILES for methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate is CNC(=O)c1ccc(-c2ccc(C(=O)Nc3cc(C(c4ccc(O)c(C)c4)(C(F)(F)F)C(F)(F)F)ccc3O)c(C(=O)OC)c2)cc1C(=O)OC.

What is the InChIKey of methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate?

The InChIKey is KANOTAFIZJUNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F6N2O8/c1-17-13-20(7-11-27(17)44)33(34(36,37)38,35(39,40)41)21-8-12-28(45)26(16-21)43-30(47)23-10-6-19(15-25(23)32(49)51-4)18-5-9-22(29(46)42-2)24(14-18)31(48)50-3/h5-16,44-45H,1-4H3,(H,42,46)(H,43,47).

What are the key properties of methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate?

methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate has a molecular weight of 718.60 g/mol, XLogP of 6.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate is sourced from PubChem (CID 139492440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).