[(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate

C22H17Cl3N2O4 — CID 28958492

IUPAC[(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
SMILESN/C(=N/OC(=O)COc1ccc(Cl)cc1Cl)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17Cl3N2O4/c23-16-5-1-14(2-6-16)12-29-18-8-3-15(4-9-18)22(26)27-31-21(28)13-30-20-10-7-17(24)11-19(20)25/h1-11H,12-13H2,(H2,26,27)
InChIKeyDNJWYPSIMRTSHF-UHFFFAOYSA-N
MW479.75 g/mol
LogP5.47
Rot. Bonds8

About [(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate

[(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 28958492) has the molecular formula C22H17Cl3N2O4 and a molecular weight of 479.75 g/mol. Its IUPAC name is [(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
PubChem CID28958492
Molecular FormulaC22H17Cl3N2O4
Molecular Weight479.75 g/mol
Exact Mass478.03
IUPAC Name[(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
SMILESN/C(=N/OC(=O)COc1ccc(Cl)cc1Cl)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17Cl3N2O4/c23-16-5-1-14(2-6-16)12-29-18-8-3-15(4-9-18)22(26)27-31-21(28)13-30-20-10-7-17(24)11-19(20)25/h1-11H,12-13H2,(H2,26,27)
InChIKeyDNJWYPSIMRTSHF-UHFFFAOYSA-N
XLogP5.47
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino(phenyl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 170771225
[[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate
CID 2726450
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-ethylphenoxy)acetate
CID 2913363
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 19297987
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate
CID 2869532
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate
CID 8813160
[(Z)-[1-amino-2-(4-chlorophenyl)sulfonylethylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 134101638
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2903300
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)acetate
CID 2885323

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate (CID 28958492) is [(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate is N/C(=N/OC(=O)COc1ccc(Cl)cc1Cl)c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of [(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is DNJWYPSIMRTSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N2O4/c23-16-5-1-14(2-6-16)12-29-18-8-3-15(4-9-18)22(26)27-31-21(28)13-30-20-10-7-17(24)11-19(20)25/h1-11H,12-13H2,(H2,26,27).
What are the key properties of [(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate?
[(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 479.75 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 28958492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).