3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid

C23H24F3NO3 — CID 135389960

IUPAC3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid
SMILESO=C(O)CCN1CCc2cccc(OC/C=C/c3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C23H24F3NO3/c24-23(25,26)19-8-6-17(7-9-19)3-2-16-30-21-5-1-4-18-10-13-27(14-11-20(18)21)15-12-22(28)29/h1-9H,10-16H2,(H,28,29)/b3-2+
InChIKeyGTBWXPPCZGJVFF-NSCUHMNNSA-N
MW419.44 g/mol
LogP4.67
Rot. Bonds7

About 3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid

3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid (PubChem CID 135389960) has the molecular formula C23H24F3NO3 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid
PubChem CID135389960
Molecular FormulaC23H24F3NO3
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid
SMILESO=C(O)CCN1CCc2cccc(OC/C=C/c3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C23H24F3NO3/c24-23(25,26)19-8-6-17(7-9-19)3-2-16-30-21-5-1-4-18-10-13-27(14-11-20(18)21)15-12-22(28)29/h1-9H,10-16H2,(H,28,29)/b3-2+
InChIKeyGTBWXPPCZGJVFF-NSCUHMNNSA-N
XLogP4.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid?
The IUPAC name of 3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid (CID 135389960) is 3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid?
The canonical SMILES for 3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid is O=C(O)CCN1CCc2cccc(OC/C=C/c3ccc(C(F)(F)F)cc3)c2CC1.
What is the InChIKey of 3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid?
The InChIKey is GTBWXPPCZGJVFF-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H24F3NO3/c24-23(25,26)19-8-6-17(7-9-19)3-2-16-30-21-5-1-4-18-10-13-27(14-11-20(18)21)15-12-22(28)29/h1-9H,10-16H2,(H,28,29)/b3-2+.
What are the key properties of 3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid?
3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid has a molecular weight of 419.44 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid is sourced from PubChem (CID 135389960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).