3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid

C33H34F3NO4 — CID 16750429

IUPAC3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid
SMILESC=CCC(CC=C)(COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C33H34F3NO4/c1-5-16-32(17-6-2,26-11-9-25(10-12-26)31(40)37-18-15-29(38)39)21-41-28-19-22(3)30(23(4)20-28)24-7-13-27(14-8-24)33(34,35)36/h5-14,19-20H,1-2,15-18,21H2,3-4H3,(H,37,40)(H,38,39)
InChIKeyUTEBEYLRBKOJNN-UHFFFAOYSA-N
MW565.63 g/mol
LogP7.66
Rot. Bonds13

About 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid

3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid (PubChem CID 16750429) has the molecular formula C33H34F3NO4 and a molecular weight of 565.63 g/mol. Its IUPAC name is 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid
PubChem CID16750429
Molecular FormulaC33H34F3NO4
Molecular Weight565.63 g/mol
Exact Mass565.24
IUPAC Name3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid
SMILESC=CCC(CC=C)(COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C33H34F3NO4/c1-5-16-32(17-6-2,26-11-9-25(10-12-26)31(40)37-18-15-29(38)39)21-41-28-19-22(3)30(23(4)20-28)24-7-13-27(14-8-24)33(34,35)36/h5-14,19-20H,1-2,15-18,21H2,3-4H3,(H,37,40)(H,38,39)
InChIKeyUTEBEYLRBKOJNN-UHFFFAOYSA-N
XLogP7.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid
CID 24765047
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
CID 59729416
methyl 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate
CID 67486362
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid
CID 162603931
3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484565
3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485342
3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 59355922
3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 59518152
3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 67485313

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid (CID 16750429) is 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid is C=CCC(CC=C)(COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is UTEBEYLRBKOJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3NO4/c1-5-16-32(17-6-2,26-11-9-25(10-12-26)31(40)37-18-15-29(38)39)21-41-28-19-22(3)30(23(4)20-28)24-7-13-27(14-8-24)33(34,35)36/h5-14,19-20H,1-2,15-18,21H2,3-4H3,(H,37,40)(H,38,39).
What are the key properties of 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid?
3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 565.63 g/mol, XLogP of 7.66, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 16750429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).