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

C13H13NO4 — CID 19617846

IUPAC(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OCC#N
InChIInChI=1S/C13H13NO4/c1-2-17-12-9-10(4-6-13(15)16)3-5-11(12)18-8-7-14/h3-6,9H,2,8H2,1H3,(H,15,16)/b6-4+
InChIKeyGXTJANOXXBNJOK-GQCTYLIASA-N
MW247.25 g/mol
LogP2.09
Rot. Bonds6

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

(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid (PubChem CID 19617846) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
PubChem CID19617846
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OCC#N
InChIInChI=1S/C13H13NO4/c1-2-17-12-9-10(4-6-13(15)16)3-5-11(12)18-8-7-14/h3-6,9H,2,8H2,1H3,(H,15,16)/b6-4+
InChIKeyGXTJANOXXBNJOK-GQCTYLIASA-N
XLogP2.09
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 50884425
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 761941
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 29018211
(E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 60872249
(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid (CID 19617846) is (E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(/C=C/C(=O)O)ccc1OCC#N.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is GXTJANOXXBNJOK-GQCTYLIASA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-17-12-9-10(4-6-13(15)16)3-5-11(12)18-8-7-14/h3-6,9H,2,8H2,1H3,(H,15,16)/b6-4+.
What are the key properties of (E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 247.25 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 19617846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).