methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate

C17H14N2O3 — CID 6905546

IUPACmethyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H14N2O3/c1-21-17(20)16-8-6-14(7-9-16)11-19-22-12-15-4-2-13(10-18)3-5-15/h2-9,11H,12H2,1H3/b19-11+
InChIKeyKAQBTPMXJWHTOS-YBFXNURJSA-N
MW294.31 g/mol
LogP2.90
Rot. Bonds5

About methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate

methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate (PubChem CID 6905546) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate
PubChem CID6905546
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namemethyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H14N2O3/c1-21-17(20)16-8-6-14(7-9-16)11-19-22-12-15-4-2-13(10-18)3-5-15/h2-9,11H,12H2,1H3/b19-11+
InChIKeyKAQBTPMXJWHTOS-YBFXNURJSA-N
XLogP2.90
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
4-[[(4-fluorophenyl)methylideneamino]oxymethyl]benzonitrile
CID 75265021
methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate
CID 46915929
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
methyl 4-[(E)-(2-chlorophenyl)methoxyiminomethyl]benzoate
CID 6905476
methyl 4-[[(E)-(2-methoxyphenyl)methylideneamino]oxymethyl]benzoate
CID 6905552
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
CID 8765861
methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate
CID 134959377
methyl 4-[(E)-[2-(4-ethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 42967708
4-[[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]oxymethyl]benzonitrile
CID 2457929
4-[[(2-methoxyphenyl)methylideneamino]oxymethyl]benzonitrile
CID 2435222

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate (CID 6905546) is methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate is COC(=O)c1ccc(/C=N/OCc2ccc(C#N)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate?
The InChIKey is KAQBTPMXJWHTOS-YBFXNURJSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-21-17(20)16-8-6-14(7-9-16)11-19-22-12-15-4-2-13(10-18)3-5-15/h2-9,11H,12H2,1H3/b19-11+.
What are the key properties of methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate?
methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate is sourced from PubChem (CID 6905546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).