2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid

C20H13F6NO4 — CID 76545365

IUPAC2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1ccc(C#CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H13F6NO4/c21-19(22,23)15-8-16(20(24,25)26)10-17(9-15)30-7-1-2-13-3-5-14(6-4-13)11-27-31-12-18(28)29/h3-6,8-11H,7,12H2,(H,28,29)
InChIKeyWNPUYRRMSWGACT-UHFFFAOYSA-N
MW445.32 g/mol
LogP4.59
Rot. Bonds6

About 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid

2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid (PubChem CID 76545365) has the molecular formula C20H13F6NO4 and a molecular weight of 445.32 g/mol. Its IUPAC name is 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid
PubChem CID76545365
Molecular FormulaC20H13F6NO4
Molecular Weight445.32 g/mol
Exact Mass445.07
IUPAC Name2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1ccc(C#CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H13F6NO4/c21-19(22,23)15-8-16(20(24,25)26)10-17(9-15)30-7-1-2-13-3-5-14(6-4-13)11-27-31-12-18(28)29/h3-6,8-11H,7,12H2,(H,28,29)
InChIKeyWNPUYRRMSWGACT-UHFFFAOYSA-N
XLogP4.59
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid
CID 76545370
2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid
CID 57453424
2-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]oxyacetic acid
CID 77013169
3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
CID 23122341
2-(naphthalen-2-ylmethylideneamino)oxyacetic acid
CID 77013552
2-[(E)-[3,5-bis[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid
CID 57453394
2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid
CID 81159898
2-[(E)-(6-methyl-3-pyridinyl)methylideneamino]oxyacetic acid
CID 104823667
2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid
CID 76545274
2-[3-bromo-5-(trifluoromethyl)phenoxy]acetic acid
CID 154733834
2-[(3-ethoxyphenyl)methylideneamino]oxyacetic acid
CID 77013461
2-[4-[[[2-(benzylideneamino)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5047309

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid (CID 76545365) is 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid is O=C(O)CON=Cc1ccc(C#CCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid?
The InChIKey is WNPUYRRMSWGACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6NO4/c21-19(22,23)15-8-16(20(24,25)26)10-17(9-15)30-7-1-2-13-3-5-14(6-4-13)11-27-31-12-18(28)29/h3-6,8-11H,7,12H2,(H,28,29).
What are the key properties of 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid?
2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid has a molecular weight of 445.32 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 76545365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).