dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate

C14H17NO5 — CID 54394653

IUPACdimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate
SMILESCCOc1ccc(/N=C/C(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C14H17NO5/c1-4-20-11-7-5-10(6-8-11)15-9-12(13(16)18-2)14(17)19-3/h5-9,12H,4H2,1-3H3/b15-9+
InChIKeyVJBYKOBDTJDKGK-OQLLNIDSSA-N
MW279.29 g/mol
LogP1.75
Rot. Bonds6

About dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate

dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate (PubChem CID 54394653) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate
PubChem CID54394653
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namedimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate
SMILESCCOc1ccc(/N=C/C(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C14H17NO5/c1-4-20-11-7-5-10(6-8-11)15-9-12(13(16)18-2)14(17)19-3/h5-9,12H,4H2,1-3H3/b15-9+
InChIKeyVJBYKOBDTJDKGK-OQLLNIDSSA-N
XLogP1.75
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate
CID 54471222
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123
N-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]propanamide
CID 835020
methane;methyl N-[(E)-(4-ethoxyphenyl)methylideneamino]carbamate
CID 18532072
1-(4-ethoxyphenyl)-N-[4-[4-[(4-ethoxyphenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3287327
methyl 3-(4-ethoxyphenyl)iminobutanoate
CID 90729914
1-(4-ethoxyphenyl)-2-(4-methylphenyl)iminoethanone
CID 13115431
1-(4-ethoxyphenyl)-N-(4-methylphenyl)methanimine
CID 767226
methyl 3-(4-ethoxyanilino)-2-methylpropanoate
CID 43538385
diethyl 2-[[4-chloro-3-(2-methoxyethoxy)phenyl]iminomethyl]propanedioate
CID 91569360

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate?
The IUPAC name of dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate (CID 54394653) is dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate is CCOc1ccc(/N=C/C(C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate?
The InChIKey is VJBYKOBDTJDKGK-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-20-11-7-5-10(6-8-11)15-9-12(13(16)18-2)14(17)19-3/h5-9,12H,4H2,1-3H3/b15-9+.
What are the key properties of dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate?
dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate has a molecular weight of 279.29 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate is sourced from PubChem (CID 54394653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).