(E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C21H22O5 — CID 11302670

IUPAC(E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESC=C(C)C(O)Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIInChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+
InChIKeyYSOKENZJQWPLRA-UXBLZVDNSA-N
MW354.40 g/mol
LogP3.48
Rot. Bonds7

About (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 11302670) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID11302670
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESC=C(C)C(O)Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIInChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+
InChIKeyYSOKENZJQWPLRA-UXBLZVDNSA-N
XLogP3.48
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 11302670) is (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is C=C(C)C(O)Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O.
What is the InChIKey of (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is YSOKENZJQWPLRA-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+.
What are the key properties of (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 354.40 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 11302670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).