phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

C18H14O4 — CID 155545498

IUPACphenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)Oc1ccccc1
InChIInChI=1S/C18H14O4/c19-18(22-15-7-2-1-3-8-15)9-5-4-6-14-10-11-16-17(12-14)21-13-20-16/h1-12H,13H2/b6-4+,9-5+
InChIKeyXJLYLXJDUOEHAU-REZHQCRGSA-N
MW294.31 g/mol
LogP3.59
Rot. Bonds4

About phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (PubChem CID 155545498) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.

Molecular Properties

Compound Namephenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
PubChem CID155545498
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Namephenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)Oc1ccccc1
InChIInChI=1S/C18H14O4/c19-18(22-15-7-2-1-3-8-15)9-5-4-6-14-10-11-16-17(12-14)21-13-20-16/h1-12H,13H2/b6-4+,9-5+
InChIKeyXJLYLXJDUOEHAU-REZHQCRGSA-N
XLogP3.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The IUPAC name of phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (CID 155545498) is phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.
What is the SMILES notation for phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The canonical SMILES for phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)Oc1ccccc1.
What is the InChIKey of phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The InChIKey is XJLYLXJDUOEHAU-REZHQCRGSA-N. The full InChI is InChI=1S/C18H14O4/c19-18(22-15-7-2-1-3-8-15)9-5-4-6-14-10-11-16-17(12-14)21-13-20-16/h1-12H,13H2/b6-4+,9-5+.
What are the key properties of phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate has a molecular weight of 294.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is sourced from PubChem (CID 155545498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).