4-(4-cyanophenoxy)-2-methylbut-2-enoic acid

C12H11NO3 — CID 77076218

IUPAC4-(4-cyanophenoxy)-2-methylbut-2-enoic acid
SMILESCC(=CCOc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C12H11NO3/c1-9(12(14)15)6-7-16-11-4-2-10(8-13)3-5-11/h2-6H,7H2,1H3,(H,14,15)
InChIKeyMWWNJQWCPLGQER-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.97
Rot. Bonds4

About 4-(4-cyanophenoxy)-2-methylbut-2-enoic acid

4-(4-cyanophenoxy)-2-methylbut-2-enoic acid (PubChem CID 77076218) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-(4-cyanophenoxy)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-cyanophenoxy)-2-methylbut-2-enoic acid
PubChem CID77076218
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name4-(4-cyanophenoxy)-2-methylbut-2-enoic acid
SMILESCC(=CCOc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C12H11NO3/c1-9(12(14)15)6-7-16-11-4-2-10(8-13)3-5-11/h2-6H,7H2,1H3,(H,14,15)
InChIKeyMWWNJQWCPLGQER-UHFFFAOYSA-N
XLogP1.97
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77075751
(Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid
CID 164614265
2-methyl-4-(4-propylphenoxy)but-2-enoic acid
CID 77076248
3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid
CID 70008550
4-[(E)-but-2-enoxy]benzonitrile
CID 24709745
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
4-hydroxybenzonitrile;4-prop-2-enoxybenzoic acid
CID 175377266
(Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103240177
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77076446

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenoxy)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(4-cyanophenoxy)-2-methylbut-2-enoic acid (CID 77076218) is 4-(4-cyanophenoxy)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-cyanophenoxy)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-cyanophenoxy)-2-methylbut-2-enoic acid is CC(=CCOc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 4-(4-cyanophenoxy)-2-methylbut-2-enoic acid?
The InChIKey is MWWNJQWCPLGQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-9(12(14)15)6-7-16-11-4-2-10(8-13)3-5-11/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 4-(4-cyanophenoxy)-2-methylbut-2-enoic acid?
4-(4-cyanophenoxy)-2-methylbut-2-enoic acid has a molecular weight of 217.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenoxy)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77076218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).