ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate

C19H23NO6 — CID 59186913

IUPACethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1ccc(C#N)cc1OC)C(=O)C(OCC)OCC
InChIInChI=1S/C19H23NO6/c1-5-24-18(22)15(17(21)19(25-6-2)26-7-3)11-14-9-8-13(12-20)10-16(14)23-4/h8-11,19H,5-7H2,1-4H3/b15-11-
InChIKeyVIFCWDFHAHFUMR-PTNGSMBKSA-N
MW361.39 g/mol
LogP2.48
Rot. Bonds10

About ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate

ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate (PubChem CID 59186913) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
PubChem CID59186913
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nameethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1ccc(C#N)cc1OC)C(=O)C(OCC)OCC
InChIInChI=1S/C19H23NO6/c1-5-24-18(22)15(17(21)19(25-6-2)26-7-3)11-14-9-8-13(12-20)10-16(14)23-4/h8-11,19H,5-7H2,1-4H3/b15-11-
InChIKeyVIFCWDFHAHFUMR-PTNGSMBKSA-N
XLogP2.48
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane
CID 162224937
ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
CID 54007196
ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117375278
3-(4-cyano-2-methoxyphenyl)prop-2-enamide
CID 169482899
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate
CID 70073300
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile
CID 16659220
ethyl 2-(4-cyano-2-methoxyphenoxy)pyridine-3-carboxylate
CID 47082860

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate (CID 59186913) is ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate is CCOC(=O)/C(=C\c1ccc(C#N)cc1OC)C(=O)C(OCC)OCC.
What is the InChIKey of ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate?
The InChIKey is VIFCWDFHAHFUMR-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H23NO6/c1-5-24-18(22)15(17(21)19(25-6-2)26-7-3)11-14-9-8-13(12-20)10-16(14)23-4/h8-11,19H,5-7H2,1-4H3/b15-11-.
What are the key properties of ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate?
ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate has a molecular weight of 361.39 g/mol, XLogP of 2.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate is sourced from PubChem (CID 59186913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).