ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate

C16H20O5 — CID 69157945

IUPACethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate
SMILESCCO/C=C(\C(=O)Cc1cccc(OC)c1)C(=O)OCC
InChIInChI=1S/C16H20O5/c1-4-20-11-14(16(18)21-5-2)15(17)10-12-7-6-8-13(9-12)19-3/h6-9,11H,4-5,10H2,1-3H3/b14-11+
InChIKeyMQXORNNWOAIXHE-SDNWHVSQSA-N
MW292.33 g/mol
LogP2.29
Rot. Bonds8

About ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate

ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate (PubChem CID 69157945) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate
PubChem CID69157945
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Nameethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate
SMILESCCO/C=C(\C(=O)Cc1cccc(OC)c1)C(=O)OCC
InChIInChI=1S/C16H20O5/c1-4-20-11-14(16(18)21-5-2)15(17)10-12-7-6-8-13(9-12)19-3/h6-9,11H,4-5,10H2,1-3H3/b14-11+
InChIKeyMQXORNNWOAIXHE-SDNWHVSQSA-N
XLogP2.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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N-(1-hydroxypropan-2-yl)-2-(3-methoxyphenyl)-N-methylacetamide
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CID 67153516

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate (CID 69157945) is ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate is CCO/C=C(\C(=O)Cc1cccc(OC)c1)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate?
The InChIKey is MQXORNNWOAIXHE-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-20-11-14(16(18)21-5-2)15(17)10-12-7-6-8-13(9-12)19-3/h6-9,11H,4-5,10H2,1-3H3/b14-11+.
What are the key properties of ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate?
ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate has a molecular weight of 292.33 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(ethoxymethylidene)-4-(3-methoxyphenyl)-3-oxobutanoate is sourced from PubChem (CID 69157945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).