methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate

C16H14ClNO3 — CID 6905476

IUPACmethyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OCc2ccccc2Cl)cc1
InChIInChI=1S/C16H14ClNO3/c1-20-16(19)13-8-6-12(7-9-13)10-18-21-11-14-4-2-3-5-15(14)17/h2-10H,11H2,1H3/b18-10+
InChIKeyHRJFJYKZEAQCNJ-VCHYOVAHSA-N
MW303.75 g/mol
LogP3.68
Rot. Bonds5

About methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate

methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate (PubChem CID 6905476) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate
PubChem CID6905476
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Namemethyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OCc2ccccc2Cl)cc1
InChIInChI=1S/C16H14ClNO3/c1-20-16(19)13-8-6-12(7-9-13)10-18-21-11-14-4-2-3-5-15(14)17/h2-10H,11H2,1H3/b18-10+
InChIKeyHRJFJYKZEAQCNJ-VCHYOVAHSA-N
XLogP3.68
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.68
H-Bond Donors ≤ 50
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

(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid
CID 87528511
3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol
CID 10883544
methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate
CID 6905546
methyl 4-[(E)-(5-fluoroquinolin-8-yl)methoxyiminomethyl]benzoate
CID 60561393
methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 6900288
methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 6888543
N-[(2-chlorophenyl)methoxy]-1-(4-morpholin-4-ylphenyl)methanimine
CID 78766659
methyl 4-[(Z)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]benzoate
CID 92644414
2-[(Z)-benzylideneamino]oxy-N-[(2-chlorophenyl)methyl]acetamide
CID 7643814
methyl 2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-hydroxyacetate
CID 86754441
methyl 4-[[(E)-(2-methoxyphenyl)methylideneamino]oxymethyl]benzoate
CID 6905552
methyl 4-[[(5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21228197

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate (CID 6905476) is methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate is COC(=O)c1ccc(/C=N/OCc2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate?
The InChIKey is HRJFJYKZEAQCNJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-20-16(19)13-8-6-12(7-9-13)10-18-21-11-14-4-2-3-5-15(14)17/h2-10H,11H2,1H3/b18-10+.
What are the key properties of methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate?
methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate has a molecular weight of 303.75 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate is sourced from PubChem (CID 6905476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).