1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one

C23H28O3 — CID 118712545

IUPAC1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one
SMILESCOc1cc(/C=C/c2ccc(CCC(=O)C(C)(C)C)cc2)cc(OC)c1
InChIInChI=1S/C23H28O3/c1-23(2,3)22(24)13-12-18-8-6-17(7-9-18)10-11-19-14-20(25-4)16-21(15-19)26-5/h6-11,14-16H,12-13H2,1-5H3/b11-10+
InChIKeyYUIOFRUXIVULPI-ZHACJKMWSA-N
MW352.47 g/mol
LogP5.42
Rot. Bonds7

About 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one

1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one (PubChem CID 118712545) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one
PubChem CID118712545
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one
SMILESCOc1cc(/C=C/c2ccc(CCC(=O)C(C)(C)C)cc2)cc(OC)c1
InChIInChI=1S/C23H28O3/c1-23(2,3)22(24)13-12-18-8-6-17(7-9-18)10-11-19-14-20(25-4)16-21(15-19)26-5/h6-11,14-16H,12-13H2,1-5H3/b11-10+
InChIKeyYUIOFRUXIVULPI-ZHACJKMWSA-N
XLogP5.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.42
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 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one (CID 118712545) is 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one is COc1cc(/C=C/c2ccc(CCC(=O)C(C)(C)C)cc2)cc(OC)c1.
What is the InChIKey of 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one?
The InChIKey is YUIOFRUXIVULPI-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H28O3/c1-23(2,3)22(24)13-12-18-8-6-17(7-9-18)10-11-19-14-20(25-4)16-21(15-19)26-5/h6-11,14-16H,12-13H2,1-5H3/b11-10+.
What are the key properties of 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one?
1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one has a molecular weight of 352.47 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 118712545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).