[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate

C22H17Cl3N2O4 — CID 19296123

IUPAC[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)c1cccc(COc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C22H17Cl3N2O4/c1-29-18-9-8-15(23)11-16(18)21(26)27-31-22(28)14-5-2-4-13(10-14)12-30-19-7-3-6-17(24)20(19)25/h2-11H,12H2,1H3,(H2,26,27)
InChIKeyGDFYOQZFXBTMBQ-UHFFFAOYSA-N
MW479.75 g/mol
LogP5.71
Rot. Bonds7

About [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate (PubChem CID 19296123) has the molecular formula C22H17Cl3N2O4 and a molecular weight of 479.75 g/mol. Its IUPAC name is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate
PubChem CID19296123
Molecular FormulaC22H17Cl3N2O4
Molecular Weight479.75 g/mol
Exact Mass478.03
IUPAC Name[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate
SMILESCOc1ccc(Cl)cc1/C(N)=N/OC(=O)c1cccc(COc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C22H17Cl3N2O4/c1-29-18-9-8-15(23)11-16(18)21(26)27-31-22(28)14-5-2-4-13(10-14)12-30-19-7-3-6-17(24)20(19)25/h2-11H,12H2,1H3,(H2,26,27)
InChIKeyGDFYOQZFXBTMBQ-UHFFFAOYSA-N
XLogP5.71
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 55.71
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate?
The IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate (CID 19296123) is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate?
The canonical SMILES for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate is COc1ccc(Cl)cc1/C(N)=N/OC(=O)c1cccc(COc2cccc(Cl)c2Cl)c1.
What is the InChIKey of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate?
The InChIKey is GDFYOQZFXBTMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N2O4/c1-29-18-9-8-15(23)11-16(18)21(26)27-31-22(28)14-5-2-4-13(10-14)12-30-19-7-3-6-17(24)20(19)25/h2-11H,12H2,1H3,(H2,26,27).
What are the key properties of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate?
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate has a molecular weight of 479.75 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate is sourced from PubChem (CID 19296123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).