3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid

C33H28F3NO5 — CID 58853794

About 3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid

3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid (PubChem CID 58853794) has the molecular formula C33H28F3NO5 and a molecular weight of 575.58 g/mol. Its IUPAC name is 3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid
• PubChem CID: 58853794
• Molecular Formula: C33H28F3NO5
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.19
• IUPAC Name: 3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid
• SMILES: Cc1cc(Oc2cccc(C(=O)N(CC(=O)c3ccc(C(F)(F)F)cc3)Cc3ccccc3)c2)ccc1CCC(=O)O
• InChI: InChI=1S/C33H28F3NO5/c1-22-18-29(16-12-24(22)13-17-31(39)40)42-28-9-5-8-26(19-28)32(41)37(20-23-6-3-2-4-7-23)21-30(38)25-10-14-27(15-11-25)33(34,35)36/h2-12,14-16,18-19H,13,17,20-21H2,1H3,(H,39,40)
• InChIKey: GAGNFVCBIVNGPF-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid?

The IUPAC name of 3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid (CID 58853794) is 3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid?

The canonical SMILES for 3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid is Cc1cc(Oc2cccc(C(=O)N(CC(=O)c3ccc(C(F)(F)F)cc3)Cc3ccccc3)c2)ccc1CCC(=O)O.

What is the InChIKey of 3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid?

The InChIKey is GAGNFVCBIVNGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3NO5/c1-22-18-29(16-12-24(22)13-17-31(39)40)42-28-9-5-8-26(19-28)32(41)37(20-23-6-3-2-4-7-23)21-30(38)25-10-14-27(15-11-25)33(34,35)36/h2-12,14-16,18-19H,13,17,20-21H2,1H3,(H,39,40).

What are the key properties of 3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid?

3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid has a molecular weight of 575.58 g/mol, XLogP of 7.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[benzyl-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58853794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).