(E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C25H24O7 — CID 46226745

IUPAC(E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2O)cc1O
InChIInChI=1S/C25H24O7/c1-29-21-10-9-15(12-20(21)27)11-18(17-7-5-6-8-19(17)26)24(28)16-13-22(30-2)25(32-4)23(14-16)31-3/h5-14,26-27H,1-4H3/b18-11+
InChIKeyQFXDZJSWQJREBO-WOJGMQOQSA-N
MW436.46 g/mol
LogP4.56
Rot. Bonds8

About (E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 46226745) has the molecular formula C25H24O7 and a molecular weight of 436.46 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID46226745
Molecular FormulaC25H24O7
Molecular Weight436.46 g/mol
Exact Mass436.15
IUPAC Name(E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2O)cc1O
InChIInChI=1S/C25H24O7/c1-29-21-10-9-15(12-20(21)27)11-18(17-7-5-6-8-19(17)26)24(28)16-13-22(30-2)25(32-4)23(14-16)31-3/h5-14,26-27H,1-4H3/b18-11+
InChIKeyQFXDZJSWQJREBO-WOJGMQOQSA-N
XLogP4.56
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 46226745) is (E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2O)cc1O.
What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is QFXDZJSWQJREBO-WOJGMQOQSA-N. The full InChI is InChI=1S/C25H24O7/c1-29-21-10-9-15(12-20(21)27)11-18(17-7-5-6-8-19(17)26)24(28)16-13-22(30-2)25(32-4)23(14-16)31-3/h5-14,26-27H,1-4H3/b18-11+.
What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 436.46 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-2-(2-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46226745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).