5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole

C16H14O3 — CID 5471110

IUPAC5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole
SMILESCOc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14O3/c1-17-14-7-4-12(5-8-14)2-3-13-6-9-15-16(10-13)19-11-18-15/h2-10H,11H2,1H3/b3-2+
InChIKeyILVCMPNWTZNQMO-NSCUHMNNSA-N
MW254.28 g/mol
LogP3.59
Rot. Bonds3

About 5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole

5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole (PubChem CID 5471110) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole
PubChem CID5471110
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole
SMILESCOc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14O3/c1-17-14-7-4-12(5-8-14)2-3-13-6-9-15-16(10-13)19-11-18-15/h2-10H,11H2,1H3/b3-2+
InChIKeyILVCMPNWTZNQMO-NSCUHMNNSA-N
XLogP3.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole?
The IUPAC name of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole (CID 5471110) is 5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole is COc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole?
The InChIKey is ILVCMPNWTZNQMO-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H14O3/c1-17-14-7-4-12(5-8-14)2-3-13-6-9-15-16(10-13)19-11-18-15/h2-10H,11H2,1H3/b3-2+.
What are the key properties of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole?
5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole has a molecular weight of 254.28 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole is sourced from PubChem (CID 5471110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).