(E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

C22H18O4 — CID 23110678

IUPAC(E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)c1ccc(O)c(Cc2ccccc2)c1O
InChIInChI=1S/C22H18O4/c23-17-9-6-15(7-10-17)8-12-20(24)18-11-13-21(25)19(22(18)26)14-16-4-2-1-3-5-16/h1-13,23,25-26H,14H2/b12-8+
InChIKeyHSQFQCVOPIFBBZ-XYOKQWHBSA-N
MW346.38 g/mol
LogP4.29
Rot. Bonds5

About (E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 23110678) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is (E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID23110678
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name(E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)c1ccc(O)c(Cc2ccccc2)c1O
InChIInChI=1S/C22H18O4/c23-17-9-6-15(7-10-17)8-12-20(24)18-11-13-21(25)19(22(18)26)14-16-4-2-1-3-5-16/h1-13,23,25-26H,14H2/b12-8+
InChIKeyHSQFQCVOPIFBBZ-XYOKQWHBSA-N
XLogP4.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 71601899
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
(E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 101405590
(E)-1-(5-benzyl-2-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 70236184
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 127260328
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19540627
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 151077564
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 69473253
(E)-1-[4-ethyl-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 142960806
(E)-1-(2-fluorophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 10399428
2-benzyl-3,4-dihydroxybenzoic acid
CID 22593474

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 23110678) is (E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)cc1)c1ccc(O)c(Cc2ccccc2)c1O.
What is the InChIKey of (E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is HSQFQCVOPIFBBZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H18O4/c23-17-9-6-15(7-10-17)8-12-20(24)18-11-13-21(25)19(22(18)26)14-16-4-2-1-3-5-16/h1-13,23,25-26H,14H2/b12-8+.
What are the key properties of (E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 346.38 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 23110678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).