(E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one

C18H18O5 — CID 5354780

IUPAC(E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1OC
InChIInChI=1S/C18H18O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-11,20H,1-3H3/b10-9+
InChIKeyOCGIXADHTXAPKN-MDZDMXLPSA-N
MW314.34 g/mol
LogP3.31
Rot. Bonds6

About (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one

(E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one (PubChem CID 5354780) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
PubChem CID5354780
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1OC
InChIInChI=1S/C18H18O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-11,20H,1-3H3/b10-9+
InChIKeyOCGIXADHTXAPKN-MDZDMXLPSA-N
XLogP3.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one (CID 5354780) is (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one is COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1OC.
What is the InChIKey of (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one?
The InChIKey is OCGIXADHTXAPKN-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H18O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-11,20H,1-3H3/b10-9+.
What are the key properties of (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one?
(E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one has a molecular weight of 314.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 5354780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).