2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid

C23H17F4NO5 — CID 57453392

IUPAC2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid
SMILESO=C(O)CO/N=C/c1cccc(OCc2ccc(F)c(F)c2)c1OCc1ccc(F)c(F)c1
InChIInChI=1S/C23H17F4NO5/c24-17-6-4-14(8-19(17)26)11-31-21-3-1-2-16(10-28-33-13-22(29)30)23(21)32-12-15-5-7-18(25)20(27)9-15/h1-10H,11-13H2,(H,29,30)/b28-10+
InChIKeyQAPBILONZLMEOX-ORBVJSQLSA-N
MW463.38 g/mol
LogP4.84
Rot. Bonds10

About 2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid

2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid (PubChem CID 57453392) has the molecular formula C23H17F4NO5 and a molecular weight of 463.38 g/mol. Its IUPAC name is 2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid
PubChem CID57453392
Molecular FormulaC23H17F4NO5
Molecular Weight463.38 g/mol
Exact Mass463.10
IUPAC Name2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid
SMILESO=C(O)CO/N=C/c1cccc(OCc2ccc(F)c(F)c2)c1OCc1ccc(F)c(F)c1
InChIInChI=1S/C23H17F4NO5/c24-17-6-4-14(8-19(17)26)11-31-21-3-1-2-16(10-28-33-13-22(29)30)23(21)32-12-15-5-7-18(25)20(27)9-15/h1-10H,11-13H2,(H,29,30)/b28-10+
InChIKeyQAPBILONZLMEOX-ORBVJSQLSA-N
XLogP4.84
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 54.84
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)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid
CID 57453391
2-(naphthalen-1-ylmethylideneamino)oxyacetic acid
CID 78953890
2-[[2-[3-(naphthalen-2-ylmethoxy)phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91032678
2-[(E)-[3,5-bis[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid
CID 57453394
2-[[2-[(3-methylphenyl)methoxy]-4-phenylphenyl]methylideneamino]oxyacetic acid
CID 90918606
1,2-difluoro-4-[(2-fluorophenoxy)methyl]benzene
CID 78846462
2-[(4-bromo-2-fluorophenyl)methylideneamino]oxyacetic acid
CID 77013172
3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid
CID 107077228
2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91371607
2-[[3-[3-(naphthalen-2-ylmethoxy)phenyl]phenyl]methylideneamino]oxyacetic acid
CID 72812195
2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
CID 57453327
2-[(2-bromophenyl)methylideneamino]oxyacetic acid
CID 2336636

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid (CID 57453392) is 2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid is O=C(O)CO/N=C/c1cccc(OCc2ccc(F)c(F)c2)c1OCc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid?
The InChIKey is QAPBILONZLMEOX-ORBVJSQLSA-N. The full InChI is InChI=1S/C23H17F4NO5/c24-17-6-4-14(8-19(17)26)11-31-21-3-1-2-16(10-28-33-13-22(29)30)23(21)32-12-15-5-7-18(25)20(27)9-15/h1-10H,11-13H2,(H,29,30)/b28-10+.
What are the key properties of 2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid?
2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid has a molecular weight of 463.38 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2,3-bis[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 57453392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).