[(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate

C21H16Cl2N2O3 — CID 8813160

IUPAC[(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate
SMILESN/C(=N/OC(=O)c1cc(Cl)ccc1OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2N2O3/c22-16-8-6-15(7-9-16)20(24)25-28-21(26)18-12-17(23)10-11-19(18)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H2,24,25)
InChIKeyDCWMWZURMFPULA-UHFFFAOYSA-N
MW415.28 g/mol
LogP5.05
Rot. Bonds6

About [(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate

[(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate (PubChem CID 8813160) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is [(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate
PubChem CID8813160
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name[(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate
SMILESN/C(=N/OC(=O)c1cc(Cl)ccc1OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2N2O3/c22-16-8-6-15(7-9-16)20(24)25-28-21(26)18-12-17(23)10-11-19(18)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H2,24,25)
InChIKeyDCWMWZURMFPULA-UHFFFAOYSA-N
XLogP5.05
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze [(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate with MolForge

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Related Compounds

[[amino-(4-chlorophenyl)methylidene]amino] 3-ethoxynaphthalene-2-carboxylate
CID 73398027
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 19297987
5-chloro-2-[(4-chlorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 77056964
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
5-chloro-2-[(3-chlorophenyl)methoxy]benzoate
CID 7023057
[(E)-[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 28958492
5-chloro-N,N-diethyl-2-phenylmethoxybenzamide
CID 8799985
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate
CID 19296123
[[amino(phenyl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 170771225
[[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate
CID 2903183
[[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate
CID 2276422
3-chloro-N'-hydroxy-4-phenylmethoxybenzenecarboximidamide
CID 76899274

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate?
The IUPAC name of [(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate (CID 8813160) is [(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate.
What is the SMILES notation for [(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate?
The canonical SMILES for [(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate is N/C(=N/OC(=O)c1cc(Cl)ccc1OCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate?
The InChIKey is DCWMWZURMFPULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c22-16-8-6-15(7-9-16)20(24)25-28-21(26)18-12-17(23)10-11-19(18)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H2,24,25).
What are the key properties of [(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate?
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate has a molecular weight of 415.28 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(4-chlorophenyl)methylidene]amino] 5-chloro-2-phenylmethoxybenzoate is sourced from PubChem (CID 8813160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).