4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

C23H26F3NO4 — CID 135390218

IUPAC4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCOc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C23H26F3NO4/c24-23(25,26)18-6-8-19(9-7-18)30-15-16-31-21-4-1-3-17-10-13-27(14-11-20(17)21)12-2-5-22(28)29/h1,3-4,6-9H,2,5,10-16H2,(H,28,29)
InChIKeyLZSQMUDNVRKGEJ-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.43
Rot. Bonds9

About 4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (PubChem CID 135390218) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
PubChem CID135390218
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCOc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C23H26F3NO4/c24-23(25,26)18-6-8-19(9-7-18)30-15-16-31-21-4-1-3-17-10-13-27(14-11-20(17)21)12-2-5-22(28)29/h1,3-4,6-9H,2,5,10-16H2,(H,28,29)
InChIKeyLZSQMUDNVRKGEJ-UHFFFAOYSA-N
XLogP4.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The IUPAC name of 4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (CID 135390218) is 4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is O=C(O)CCCN1CCc2cccc(OCCOc3ccc(C(F)(F)F)cc3)c2CC1.
What is the InChIKey of 4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The InChIKey is LZSQMUDNVRKGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4/c24-23(25,26)18-6-8-19(9-7-18)30-15-16-31-21-4-1-3-17-10-13-27(14-11-20(17)21)12-2-5-22(28)29/h1,3-4,6-9H,2,5,10-16H2,(H,28,29).
What are the key properties of 4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid has a molecular weight of 437.46 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[4-(trifluoromethyl)phenoxy]ethoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is sourced from PubChem (CID 135390218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).