4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one

C17H18O4 — CID 24761040

IUPAC4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one
SMILESCOC1=CC(O)(C/C=C/c2ccccc2)C(OC)=CC1=O
InChIInChI=1S/C17H18O4/c1-20-15-12-17(19,16(21-2)11-14(15)18)10-6-9-13-7-4-3-5-8-13/h3-9,11-12,19H,10H2,1-2H3/b9-6+
InChIKeyUJUNVNYVYMHQIS-RMKNXTFCSA-N
MW286.33 g/mol
LogP2.46
Rot. Bonds5

About 4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one

4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one (PubChem CID 24761040) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one
PubChem CID24761040
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one
SMILESCOC1=CC(O)(C/C=C/c2ccccc2)C(OC)=CC1=O
InChIInChI=1S/C17H18O4/c1-20-15-12-17(19,16(21-2)11-14(15)18)10-6-9-13-7-4-3-5-8-13/h3-9,11-12,19H,10H2,1-2H3/b9-6+
InChIKeyUJUNVNYVYMHQIS-RMKNXTFCSA-N
XLogP2.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one (CID 24761040) is 4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one is COC1=CC(O)(C/C=C/c2ccccc2)C(OC)=CC1=O.
What is the InChIKey of 4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one?
The InChIKey is UJUNVNYVYMHQIS-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H18O4/c1-20-15-12-17(19,16(21-2)11-14(15)18)10-6-9-13-7-4-3-5-8-13/h3-9,11-12,19H,10H2,1-2H3/b9-6+.
What are the key properties of 4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one?
4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one has a molecular weight of 286.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 24761040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).