4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid

C42H31F9N2O9 — CID 167659277

About 4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid

4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid (PubChem CID 167659277) has the molecular formula C42H31F9N2O9 and a molecular weight of 878.70 g/mol. Its IUPAC name is 4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid
• PubChem CID: 167659277
• Molecular Formula: C42H31F9N2O9
• Molecular Weight: 878.70 g/mol
• Exact Mass: 878.19
• IUPAC Name: 4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid
• SMILES: CNc1cc(NC(=O)c2cc(Oc3ccc(C(c4ccc(Oc5ccc(OC=O)c(C(C)=O)c5)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc2C(=O)O)ccc1C(C)(O)C(F)(F)F
• InChI: InChI=1S/C42H31F9N2O9/c1-22(55)31-19-29(14-17-35(31)60-21-54)62-27-11-6-24(7-12-27)39(41(46,47)48,42(49,50)51)23-4-9-26(10-5-23)61-28-13-15-30(37(57)58)32(20-28)36(56)53-25-8-16-33(34(18-25)52-3)38(2,59)40(43,44)45/h4-21,52,59H,1-3H3,(H,53,56)(H,57,58)
• InChIKey: ZUXPLXGANWIVOY-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 160.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.70
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid?

The IUPAC name of 4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid (CID 167659277) is 4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid?

The canonical SMILES for 4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid is CNc1cc(NC(=O)c2cc(Oc3ccc(C(c4ccc(Oc5ccc(OC=O)c(C(C)=O)c5)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc2C(=O)O)ccc1C(C)(O)C(F)(F)F.

What is the InChIKey of 4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid?

The InChIKey is ZUXPLXGANWIVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31F9N2O9/c1-22(55)31-19-29(14-17-35(31)60-21-54)62-27-11-6-24(7-12-27)39(41(46,47)48,42(49,50)51)23-4-9-26(10-5-23)61-28-13-15-30(37(57)58)32(20-28)36(56)53-25-8-16-33(34(18-25)52-3)38(2,59)40(43,44)45/h4-21,52,59H,1-3H3,(H,53,56)(H,57,58).

What are the key properties of 4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid?

4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid has a molecular weight of 878.70 g/mol, XLogP of 10.18, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 167659277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).