(E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C20H22O6 — CID 101405590

IUPAC(E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)(O)C(O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIInChI=1S/C20H22O6/c1-20(2,26)18(24)11-15-17(23)10-8-14(19(15)25)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-26H,11H2,1-2H3/b9-5+
InChIKeyQZJFVTLIVWFNNF-WEVVVXLNSA-N
MW358.39 g/mol
LogP2.37
Rot. Bonds6

About (E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 101405590) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID101405590
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)(O)C(O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIInChI=1S/C20H22O6/c1-20(2,26)18(24)11-15-17(23)10-8-14(19(15)25)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-26H,11H2,1-2H3/b9-5+
InChIKeyQZJFVTLIVWFNNF-WEVVVXLNSA-N
XLogP2.37
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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
(E)-1-[2,4-dihydroxy-3-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 122398171
(E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 23110678
(E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one
CID 155520011
1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 163049010
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
1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 162925584
(E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 162925583
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
(E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 101096065
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 5316802

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 101405590) is (E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is CC(C)(O)C(O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O.
What is the InChIKey of (E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is QZJFVTLIVWFNNF-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H22O6/c1-20(2,26)18(24)11-15-17(23)10-8-14(19(15)25)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-26H,11H2,1-2H3/b9-5+.
What are the key properties of (E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 358.39 g/mol, XLogP of 2.37, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 101405590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).