2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid

C24H20F3NO3 — CID 91537188

IUPAC2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid
SMILESC=C(NOCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C24H20F3NO3/c1-16(28-31-15-17-5-11-22(12-6-17)24(25,26)27)19-7-9-20(10-8-19)21-4-2-3-18(13-21)14-23(29)30/h2-13,28H,1,14-15H2,(H,29,30)
InChIKeyDVZUMIWXEBOSGP-UHFFFAOYSA-N
MW427.42 g/mol
LogP5.69
Rot. Bonds8

About 2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid

2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid (PubChem CID 91537188) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid
PubChem CID91537188
Molecular FormulaC24H20F3NO3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Name2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid
SMILESC=C(NOCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C24H20F3NO3/c1-16(28-31-15-17-5-11-22(12-6-17)24(25,26)27)19-7-9-20(10-8-19)21-4-2-3-18(13-21)14-23(29)30/h2-13,28H,1,14-15H2,(H,29,30)
InChIKeyDVZUMIWXEBOSGP-UHFFFAOYSA-N
XLogP5.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[1-[3-(Trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid
CID 57127095
2-Methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetic acid
CID 88106441
4-[1-[(3,5-Difluorophenyl)methylamino]oxypentyl]-2-(2-methylphenyl)benzoic acid
CID 88219677
2-[4-[1-[[4-(Trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]acetic acid
CID 90798181
Methyl 2-methoxyimino-2-[4-[[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]phenyl]acetate
CID 90879516
[4-[1-[[4-Phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methanol
CID 90981218
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 90994919
3-[[4-[1-[[4-[3-(Trifluoromethyl)phenyl]phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid
CID 91025169
3-[[4-[1-[[4-Phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid
CID 91077017
3-[[4-[1-[[4-Phenyl-2-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid
CID 91164152
[4-[1-[[4-Cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]-2-ethylphenyl]methanol
CID 91227163
2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzoic acid
CID 91382874

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid (CID 91537188) is 2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid is C=C(NOCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid?
The InChIKey is DVZUMIWXEBOSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3/c1-16(28-31-15-17-5-11-22(12-6-17)24(25,26)27)19-7-9-20(10-8-19)21-4-2-3-18(13-21)14-23(29)30/h2-13,28H,1,14-15H2,(H,29,30).
What are the key properties of 2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid?
2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid has a molecular weight of 427.42 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[1-[[4-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 91537188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).