(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid

C14H12N2O4 — CID 50884425

IUPAC(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C(\C#N)C(=O)O)ccc1OCC#N
InChIInChI=1S/C14H12N2O4/c1-2-19-13-8-10(7-11(9-16)14(17)18)3-4-12(13)20-6-5-15/h3-4,7-8H,2,6H2,1H3,(H,17,18)/b11-7+
InChIKeyAXWWUIAQXOZBQU-YRNVUSSQSA-N
MW272.26 g/mol
LogP1.98
Rot. Bonds6

About (E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid

(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid (PubChem CID 50884425) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
PubChem CID50884425
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C(\C#N)C(=O)O)ccc1OCC#N
InChIInChI=1S/C14H12N2O4/c1-2-19-13-8-10(7-11(9-16)14(17)18)3-4-12(13)20-6-5-15/h3-4,7-8H,2,6H2,1H3,(H,17,18)/b11-7+
InChIKeyAXWWUIAQXOZBQU-YRNVUSSQSA-N
XLogP1.98
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20990168
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 22682602
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4533671
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830877
2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830816
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid (CID 50884425) is (E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(/C=C(\C#N)C(=O)O)ccc1OCC#N.
What is the InChIKey of (E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is AXWWUIAQXOZBQU-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-2-19-13-8-10(7-11(9-16)14(17)18)3-4-12(13)20-6-5-15/h3-4,7-8H,2,6H2,1H3,(H,17,18)/b11-7+.
What are the key properties of (E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 272.26 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 50884425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).