ethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate

C16H23NO5 — CID 11823021

IUPACethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate
SMILESCCOC(=O)/C(=N/OC)c1ccccc1C(OCC)OCC
InChIInChI=1S/C16H23NO5/c1-5-20-15(18)14(17-19-4)12-10-8-9-11-13(12)16(21-6-2)22-7-3/h8-11,16H,5-7H2,1-4H3/b17-14+
InChIKeyFVCQDBZCXVWLOP-SAPNQHFASA-N
MW309.36 g/mol
LogP2.67
Rot. Bonds9

About ethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate

ethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate (PubChem CID 11823021) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is ethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate
PubChem CID11823021
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nameethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate
SMILESCCOC(=O)/C(=N/OC)c1ccccc1C(OCC)OCC
InChIInChI=1S/C16H23NO5/c1-5-20-15(18)14(17-19-4)12-10-8-9-11-13(12)16(21-6-2)22-7-3/h8-11,16H,5-7H2,1-4H3/b17-14+
InChIKeyFVCQDBZCXVWLOP-SAPNQHFASA-N
XLogP2.67
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methoxyimino-2-[2-[2-(methylamino)ethyl]phenyl]acetate
CID 90720155
ethyl (2E)-2-[2-(1,3-dioxolan-2-yl)phenyl]-2-methoxyiminoacetate
CID 10779037
ethyl (2Z)-2-(3-acetyloxynaphthalen-2-yl)-2-methoxyiminoacetate
CID 56600076
(3-ethoxy-2-methoxyimino-3-oxopropyl)-triphenylphosphanium
CID 53396364
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
2-(2-ethoxyphenyl)-2-methoxyiminoacetic acid
CID 56981988
ethyl (2E)-2-hydroxyimino-2-(2-methoxyphenyl)acetate
CID 15075008
[2-(diethoxymethyl)phenyl]-(2,3-difluorophenyl)methanone
CID 164915429
ethyl (2E)-2-methoxyimino-2-(3-methylthiophen-2-yl)acetate
CID 10933212
ethyl (2Z)-2-(2-acetyloxy-5-phenylmethoxyphenyl)-2-methoxyiminoacetate
CID 56599877
ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate
CID 54252092
ethyl 2-(2-chlorophenyl)-2-[(dimethylamino)methylimino]acetate
CID 141269732

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate?
The IUPAC name of ethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate (CID 11823021) is ethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for ethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate?
The canonical SMILES for ethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate is CCOC(=O)/C(=N/OC)c1ccccc1C(OCC)OCC.
What is the InChIKey of ethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate?
The InChIKey is FVCQDBZCXVWLOP-SAPNQHFASA-N. The full InChI is InChI=1S/C16H23NO5/c1-5-20-15(18)14(17-19-4)12-10-8-9-11-13(12)16(21-6-2)22-7-3/h8-11,16H,5-7H2,1-4H3/b17-14+.
What are the key properties of ethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate?
ethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate has a molecular weight of 309.36 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[2-(diethoxymethyl)phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 11823021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).