3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid

C26H23F3N2O4 — CID 142256753

IUPAC3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid
SMILESC/C(=N\c1cc(C(=O)NCCC(=O)O)ccc1C)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H23F3N2O4/c1-16-9-10-19(25(34)30-12-11-24(32)33)14-23(16)31-17(2)18-5-3-7-21(13-18)35-22-8-4-6-20(15-22)26(27,28)29/h3-10,13-15H,11-12H2,1-2H3,(H,30,34)(H,32,33)/b31-17+
InChIKeyDYHOWMHYCNGXOA-KBVAKVRCSA-N
MW484.47 g/mol
LogP6.15
Rot. Bonds8

About 3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid

3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid (PubChem CID 142256753) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is 3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid
PubChem CID142256753
Molecular FormulaC26H23F3N2O4
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid
SMILESC/C(=N\c1cc(C(=O)NCCC(=O)O)ccc1C)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H23F3N2O4/c1-16-9-10-19(25(34)30-12-11-24(32)33)14-23(16)31-17(2)18-5-3-7-21(13-18)35-22-8-4-6-20(15-22)26(27,28)29/h3-10,13-15H,11-12H2,1-2H3,(H,30,34)(H,32,33)/b31-17+
InChIKeyDYHOWMHYCNGXOA-KBVAKVRCSA-N
XLogP6.15
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid
CID 142256739
N-(2-benzamidoethyl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 38231454
3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid
CID 58853811
3-[3-(trifluoromethyl)phenoxy]benzohydrazide
CID 69484751
N-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 46652635
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954
3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 59114892
3-[[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid
CID 119177030
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
3-[[3-(3-methoxypropoxy)benzoyl]amino]propanoic acid
CID 119177226
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid (CID 142256753) is 3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid is C/C(=N\c1cc(C(=O)NCCC(=O)O)ccc1C)c1cccc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid?
The InChIKey is DYHOWMHYCNGXOA-KBVAKVRCSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c1-16-9-10-19(25(34)30-12-11-24(32)33)14-23(16)31-17(2)18-5-3-7-21(13-18)35-22-8-4-6-20(15-22)26(27,28)29/h3-10,13-15H,11-12H2,1-2H3,(H,30,34)(H,32,33)/b31-17+.
What are the key properties of 3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid?
3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid has a molecular weight of 484.47 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142256753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).