(2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone

C17H17NO4 — CID 141270318

IUPAC(2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone
SMILESCOc1ccc(CO/N=C/C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C17H17NO4/c1-20-16-9-8-13(10-17(16)21-2)12-22-18-11-15(19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b18-11+
InChIKeyVQWCBFAAFRKODC-WOJGMQOQSA-N
MW299.33 g/mol
LogP3.09
Rot. Bonds7

About (2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone

(2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone (PubChem CID 141270318) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone.

Molecular Properties

Compound Name(2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone
PubChem CID141270318
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone
SMILESCOc1ccc(CO/N=C/C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C17H17NO4/c1-20-16-9-8-13(10-17(16)21-2)12-22-18-11-15(19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b18-11+
InChIKeyVQWCBFAAFRKODC-WOJGMQOQSA-N
XLogP3.09
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone?
The IUPAC name of (2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone (CID 141270318) is (2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone.
What is the SMILES notation for (2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone?
The canonical SMILES for (2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone is COc1ccc(CO/N=C/C(=O)c2ccccc2)cc1OC.
What is the InChIKey of (2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone?
The InChIKey is VQWCBFAAFRKODC-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17NO4/c1-20-16-9-8-13(10-17(16)21-2)12-22-18-11-15(19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b18-11+.
What are the key properties of (2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone?
(2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone has a molecular weight of 299.33 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone is sourced from PubChem (CID 141270318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).