[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate

C18H19NO4 — CID 6871935

IUPAC[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate
SMILESCCOc1cc(/C=N/OC(C)=O)ccc1OCc1ccccc1
InChIInChI=1S/C18H19NO4/c1-3-21-18-11-16(12-19-23-14(2)20)9-10-17(18)22-13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/b19-12+
InChIKeyJCEZURHJIXYFBX-XDHOZWIPSA-N
MW313.35 g/mol
LogP3.56
Rot. Bonds7

About [(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate

[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate (PubChem CID 6871935) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate
PubChem CID6871935
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate
SMILESCCOc1cc(/C=N/OC(C)=O)ccc1OCc1ccccc1
InChIInChI=1S/C18H19NO4/c1-3-21-18-11-16(12-19-23-14(2)20)9-10-17(18)22-13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/b19-12+
InChIKeyJCEZURHJIXYFBX-XDHOZWIPSA-N
XLogP3.56
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate?
The IUPAC name of [(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate (CID 6871935) is [(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate.
What is the SMILES notation for [(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate?
The canonical SMILES for [(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate is CCOc1cc(/C=N/OC(C)=O)ccc1OCc1ccccc1.
What is the InChIKey of [(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate?
The InChIKey is JCEZURHJIXYFBX-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-21-18-11-16(12-19-23-14(2)20)9-10-17(18)22-13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/b19-12+.
What are the key properties of [(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate?
[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate has a molecular weight of 313.35 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino] acetate is sourced from PubChem (CID 6871935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).