2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one

C16H18O5 — CID 70690100

IUPAC2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one
SMILESCOc1cc(/C=C/C2CC(=O)C=CO2)cc(OC)c1OC
InChIInChI=1S/C16H18O5/c1-18-14-8-11(9-15(19-2)16(14)20-3)4-5-13-10-12(17)6-7-21-13/h4-9,13H,10H2,1-3H3/b5-4+
InChIKeyLKXDGRWJMMUOQT-SNAWJCMRSA-N
MW290.32 g/mol
LogP2.60
Rot. Bonds5

About 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one

2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one (PubChem CID 70690100) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one
PubChem CID70690100
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one
SMILESCOc1cc(/C=C/C2CC(=O)C=CO2)cc(OC)c1OC
InChIInChI=1S/C16H18O5/c1-18-14-8-11(9-15(19-2)16(14)20-3)4-5-13-10-12(17)6-7-21-13/h4-9,13H,10H2,1-3H3/b5-4+
InChIKeyLKXDGRWJMMUOQT-SNAWJCMRSA-N
XLogP2.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one?
The IUPAC name of 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one (CID 70690100) is 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one?
The canonical SMILES for 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one is COc1cc(/C=C/C2CC(=O)C=CO2)cc(OC)c1OC.
What is the InChIKey of 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one?
The InChIKey is LKXDGRWJMMUOQT-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H18O5/c1-18-14-8-11(9-15(19-2)16(14)20-3)4-5-13-10-12(17)6-7-21-13/h4-9,13H,10H2,1-3H3/b5-4+.
What are the key properties of 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one?
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one has a molecular weight of 290.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one is sourced from PubChem (CID 70690100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).