(E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

C21H24O4 — CID 18178675

IUPAC(E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCCOc1c(CC)cc(CC)c(O)c1/C=C/C(=O)c1ccc(O)cc1
InChIInChI=1S/C21H24O4/c1-4-14-13-15(5-2)21(25-6-3)18(20(14)24)11-12-19(23)16-7-9-17(22)10-8-16/h7-13,22,24H,4-6H2,1-3H3/b12-11+
InChIKeyRGJMHXQYZDYOKK-VAWYXSNFSA-N
MW340.42 g/mol
LogP4.52
Rot. Bonds7

About (E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

(E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 18178675) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID18178675
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCCOc1c(CC)cc(CC)c(O)c1/C=C/C(=O)c1ccc(O)cc1
InChIInChI=1S/C21H24O4/c1-4-14-13-15(5-2)21(25-6-3)18(20(14)24)11-12-19(23)16-7-9-17(22)10-8-16/h7-13,22,24H,4-6H2,1-3H3/b12-11+
InChIKeyRGJMHXQYZDYOKK-VAWYXSNFSA-N
XLogP4.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18179110
3-(2-ethoxy-4-hydroxy-3,5-dimethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54491160
(E)-1-(4-hydroxyphenyl)-3-[2-hydroxy-6-propan-2-yloxy-3,5-bis(prop-2-enyl)phenyl]prop-2-en-1-one
CID 18178716
(E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one
CID 18178450
(E)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18178172
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8014534
3-(2,6-dipropoxy-3-propylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54070551
(E)-1-(4-hydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
CID 14440598
(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178132
(E)-3-(4-hydroxy-2-methoxy-3,5-dipropylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178979
1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one
CID 54485619
[4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178624

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 18178675) is (E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is CCOc1c(CC)cc(CC)c(O)c1/C=C/C(=O)c1ccc(O)cc1.
What is the InChIKey of (E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is RGJMHXQYZDYOKK-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H24O4/c1-4-14-13-15(5-2)21(25-6-3)18(20(14)24)11-12-19(23)16-7-9-17(22)10-8-16/h7-13,22,24H,4-6H2,1-3H3/b12-11+.
What are the key properties of (E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 340.42 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 18178675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).