2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid

C23H18F3NO4 — CID 90737113

IUPAC2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
SMILESCOc1c(CC(=O)O)cccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3NO4/c1-31-21-15(13-20(28)29)5-4-8-19(21)27-22(30)18-7-3-2-6-17(18)14-9-11-16(12-10-14)23(24,25)26/h2-12H,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyGMFACMBLZUERGL-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.26
Rot. Bonds6

About 2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid

2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid (PubChem CID 90737113) has the molecular formula C23H18F3NO4 and a molecular weight of 429.39 g/mol. Its IUPAC name is 2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
PubChem CID90737113
Molecular FormulaC23H18F3NO4
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
SMILESCOc1c(CC(=O)O)cccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3NO4/c1-31-21-15(13-20(28)29)5-4-8-19(21)27-22(30)18-7-3-2-6-17(18)14-9-11-16(12-10-14)23(24,25)26/h2-12H,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyGMFACMBLZUERGL-UHFFFAOYSA-N
XLogP5.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid (CID 90737113) is 2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid is COc1c(CC(=O)O)cccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
The InChIKey is GMFACMBLZUERGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO4/c1-31-21-15(13-20(28)29)5-4-8-19(21)27-22(30)18-7-3-2-6-17(18)14-9-11-16(12-10-14)23(24,25)26/h2-12H,13H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid has a molecular weight of 429.39 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 90737113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).