2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid

C25H19F6NO5 — CID 57453424

IUPAC2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid
SMILESO=C(O)CO/N=C/c1cc(OCc2cccc(C(F)(F)F)c2)cc(OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H19F6NO5/c26-24(27,28)19-5-1-3-16(7-19)13-35-21-9-18(12-32-37-15-23(33)34)10-22(11-21)36-14-17-4-2-6-20(8-17)25(29,30)31/h1-12H,13-15H2,(H,33,34)/b32-12+
InChIKeyVVJPPNHJQUSNDT-DPWJMMOYSA-N
MW527.42 g/mol
LogP6.32
Rot. Bonds10

About 2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid

2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid (PubChem CID 57453424) has the molecular formula C25H19F6NO5 and a molecular weight of 527.42 g/mol. Its IUPAC name is 2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid
PubChem CID57453424
Molecular FormulaC25H19F6NO5
Molecular Weight527.42 g/mol
Exact Mass527.12
IUPAC Name2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid
SMILESO=C(O)CO/N=C/c1cc(OCc2cccc(C(F)(F)F)c2)cc(OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H19F6NO5/c26-24(27,28)19-5-1-3-16(7-19)13-35-21-9-18(12-32-37-15-23(33)34)10-22(11-21)36-14-17-4-2-6-20(8-17)25(29,30)31/h1-12H,13-15H2,(H,33,34)/b32-12+
InChIKeyVVJPPNHJQUSNDT-DPWJMMOYSA-N
XLogP6.32
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[3,5-bis[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid
CID 57453394
2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 87480824
2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid
CID 76545275
2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid
CID 76545365
2-[[3-[3-(naphthalen-2-ylmethoxy)phenyl]phenyl]methylideneamino]oxyacetic acid
CID 72812195
5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine-3-carboxylic acid
CID 63851691
2-[[3-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91326292
2-[[3-(trifluoromethyl)phenyl]methoxyamino]acetic acid
CID 141259351
2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid
CID 76545274
2-[4-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]acetic acid
CID 117234296
1-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627887
2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91371607

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid (CID 57453424) is 2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid is O=C(O)CO/N=C/c1cc(OCc2cccc(C(F)(F)F)c2)cc(OCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid?
The InChIKey is VVJPPNHJQUSNDT-DPWJMMOYSA-N. The full InChI is InChI=1S/C25H19F6NO5/c26-24(27,28)19-5-1-3-16(7-19)13-35-21-9-18(12-32-37-15-23(33)34)10-22(11-21)36-14-17-4-2-6-20(8-17)25(29,30)31/h1-12H,13-15H2,(H,33,34)/b32-12+.
What are the key properties of 2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid?
2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid has a molecular weight of 527.42 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 57453424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).