4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid

C20H20O5 — CID 21211275

IUPAC4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid
SMILESC=CCc1cc(C=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20O5/c1-3-5-17-10-15(12-21)11-18(24-4-2)19(17)25-13-14-6-8-16(9-7-14)20(22)23/h3,6-12H,1,4-5,13H2,2H3,(H,22,23)
InChIKeyHCDBLYLWYXMLBJ-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.90
Rot. Bonds9

About 4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid

4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid (PubChem CID 21211275) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid
PubChem CID21211275
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid
SMILESC=CCc1cc(C=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20O5/c1-3-5-17-10-15(12-21)11-18(24-4-2)19(17)25-13-14-6-8-16(9-7-14)20(22)23/h3,6-12H,1,4-5,13H2,2H3,(H,22,23)
InChIKeyHCDBLYLWYXMLBJ-UHFFFAOYSA-N
XLogP3.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126069956
4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 4316366
4-[[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126408011
4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126081107
4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126091446
4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126056274
4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126078716
4-[[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126235664
4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 21377929
4-[(2,6-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylbenzaldehyde
CID 4767250
4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde
CID 54849624
4-[[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126154438

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid?
The IUPAC name of 4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid (CID 21211275) is 4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid is C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid?
The InChIKey is HCDBLYLWYXMLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-3-5-17-10-15(12-21)11-18(24-4-2)19(17)25-13-14-6-8-16(9-7-14)20(22)23/h3,6-12H,1,4-5,13H2,2H3,(H,22,23).
What are the key properties of 4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid?
4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 21211275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).