2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid

C22H18ClNO4 — CID 87480824

IUPAC2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
SMILESO=C(O)CO/N=C/c1ccc(-c2cccc(OCc3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C22H18ClNO4/c23-20-5-1-3-17(11-20)14-27-21-6-2-4-19(12-21)18-9-7-16(8-10-18)13-24-28-15-22(25)26/h1-13H,14-15H2,(H,25,26)/b24-13+
InChIKeyNKRTYTHAVMARHG-ZMOGYAJESA-N
MW395.84 g/mol
LogP5.02
Rot. Bonds8

About 2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid

2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid (PubChem CID 87480824) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is 2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
PubChem CID87480824
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
SMILESO=C(O)CO/N=C/c1ccc(-c2cccc(OCc3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C22H18ClNO4/c23-20-5-1-3-17(11-20)14-27-21-6-2-4-19(12-21)18-9-7-16(8-10-18)13-24-28-15-22(25)26/h1-13H,14-15H2,(H,25,26)/b24-13+
InChIKeyNKRTYTHAVMARHG-ZMOGYAJESA-N
XLogP5.02
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.84
LogP ≤ 55.02
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'}

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Related Compounds

2-[[3-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91584716
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-[[3-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91326292
2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
CID 57453327
(E)-3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20984640
2-[[2-[3-(naphthalen-2-ylmethoxy)phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91032678
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
2-[(E)-[3,5-bis[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]oxyacetic acid
CID 57453424
2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid
CID 57453346
2-[[2-[(3-methylphenyl)methoxy]-4-phenylphenyl]methylideneamino]oxyacetic acid
CID 90918606

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid (CID 87480824) is 2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid is O=C(O)CO/N=C/c1ccc(-c2cccc(OCc3cccc(Cl)c3)c2)cc1.
What is the InChIKey of 2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid?
The InChIKey is NKRTYTHAVMARHG-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18ClNO4/c23-20-5-1-3-17(11-20)14-27-21-6-2-4-19(12-21)18-9-7-16(8-10-18)13-24-28-15-22(25)26/h1-13H,14-15H2,(H,25,26)/b24-13+.
What are the key properties of 2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid?
2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid has a molecular weight of 395.84 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 87480824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).