2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane

C33H32N4O8 — CID 162224937

IUPAC2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane
SMILESC.COc1cc(C#N)ccc1/C=C(/C(C)=O)C(=O)OCCC#N.COc1cc(C#N)ccc1/C=C(\C(C)=O)C(=O)OCCC#N
InChIInChI=1S/2C16H14N2O4.CH4/c2*1-11(19)14(16(20)22-7-3-6-17)9-13-5-4-12(10-18)8-15(13)21-2;/h2*4-5,8-9H,3,7H2,1-2H3;1H4/b14-9+;14-9-;
InChIKeyZUPYJTPHVFELJB-YDDROQMISA-N
MW612.64 g/mol
LogP4.63
Rot. Bonds12

About 2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane

2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane (PubChem CID 162224937) has the molecular formula C33H32N4O8 and a molecular weight of 612.64 g/mol. Its IUPAC name is 2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane.

Molecular Properties

Compound Name2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane
PubChem CID162224937
Molecular FormulaC33H32N4O8
Molecular Weight612.64 g/mol
Exact Mass612.22
IUPAC Name2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane
SMILESC.COc1cc(C#N)ccc1/C=C(/C(C)=O)C(=O)OCCC#N.COc1cc(C#N)ccc1/C=C(\C(C)=O)C(=O)OCCC#N
InChIInChI=1S/2C16H14N2O4.CH4/c2*1-11(19)14(16(20)22-7-3-6-17)9-13-5-4-12(10-18)8-15(13)21-2;/h2*4-5,8-9H,3,7H2,1-2H3;1H4/b14-9+;14-9-;
InChIKeyZUPYJTPHVFELJB-YDDROQMISA-N
XLogP4.63
TPSA200.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane with MolForge

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Related Compounds

2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate
CID 142085056
ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
CID 59186913
2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
CID 86642027
3-(4-cyano-2-methoxyphenyl)prop-2-enamide
CID 169482899
ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
4-acetyl-3-methoxybenzonitrile
CID 70047109
4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile
CID 153372839
4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile
CID 16659220
4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 24530646
ethyl 5-cyano-2-methoxybenzoate
CID 117275313

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane?
The IUPAC name of 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) is 2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane.
What is the SMILES notation for 2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane?
The canonical SMILES for 2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane is C.COc1cc(C#N)ccc1/C=C(/C(C)=O)C(=O)OCCC#N.COc1cc(C#N)ccc1/C=C(\C(C)=O)C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane?
The InChIKey is ZUPYJTPHVFELJB-YDDROQMISA-N. The full InChI is InChI=1S/2C16H14N2O4.CH4/c2*1-11(19)14(16(20)22-7-3-6-17)9-13-5-4-12(10-18)8-15(13)21-2;/h2*4-5,8-9H,3,7H2,1-2H3;1H4/b14-9+;14-9-;.
What are the key properties of 2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane?
2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane has a molecular weight of 612.64 g/mol, XLogP of 4.63, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane is sourced from PubChem (CID 162224937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).