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

C20H18O4 — CID 155540046

IUPAC2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCCc1ccccc1
InChIInChI=1S/C20H18O4/c21-20(22-13-12-16-6-2-1-3-7-16)9-5-4-8-17-10-11-18-19(14-17)24-15-23-18/h1-11,14H,12-13,15H2/b8-4+,9-5+
InChIKeyGHVDWDIRSZSZAZ-KBXRYBNXSA-N
MW322.36 g/mol
LogP3.77
Rot. Bonds6

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

2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (PubChem CID 155540046) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.

Molecular Properties

Compound Name2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
PubChem CID155540046
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCCc1ccccc1
InChIInChI=1S/C20H18O4/c21-20(22-13-12-16-6-2-1-3-7-16)9-5-4-8-17-10-11-18-19(14-17)24-15-23-18/h1-11,14H,12-13,15H2/b8-4+,9-5+
InChIKeyGHVDWDIRSZSZAZ-KBXRYBNXSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The IUPAC name of 2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (CID 155540046) is 2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.
What is the SMILES notation for 2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The canonical SMILES for 2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The InChIKey is GHVDWDIRSZSZAZ-KBXRYBNXSA-N. The full InChI is InChI=1S/C20H18O4/c21-20(22-13-12-16-6-2-1-3-7-16)9-5-4-8-17-10-11-18-19(14-17)24-15-23-18/h1-11,14H,12-13,15H2/b8-4+,9-5+.
What are the key properties of 2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate has a molecular weight of 322.36 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is sourced from PubChem (CID 155540046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).