(E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

C27H32O4 — CID 18179110

IUPAC(E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESC=CC(C)(C)c1cc(C(C)(C)C=C)c(OCC)c(/C=C/C(=O)c2ccc(O)cc2)c1O
InChIInChI=1S/C27H32O4/c1-8-26(4,5)21-17-22(27(6,7)9-2)25(31-10-3)20(24(21)30)15-16-23(29)18-11-13-19(28)14-12-18/h8-9,11-17,28,30H,1-2,10H2,3-7H3/b16-15+
InChIKeyNCRLBBHRWIEODP-FOCLMDBBSA-N
MW420.55 g/mol
LogP6.32
Rot. Bonds9

About (E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

(E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 18179110) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID18179110
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name(E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESC=CC(C)(C)c1cc(C(C)(C)C=C)c(OCC)c(/C=C/C(=O)c2ccc(O)cc2)c1O
InChIInChI=1S/C27H32O4/c1-8-26(4,5)21-17-22(27(6,7)9-2)25(31-10-3)20(24(21)30)15-16-23(29)18-11-13-19(28)14-12-18/h8-9,11-17,28,30H,1-2,10H2,3-7H3/b16-15+
InChIKeyNCRLBBHRWIEODP-FOCLMDBBSA-N
XLogP6.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-ethoxy-3,5-diethyl-6-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178675
(E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 38360783
1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one
CID 54485619
(E)-1-(4-hydroxyphenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18178853
3-(2-ethoxy-4-hydroxy-3,5-dimethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54491160
(E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one
CID 18178450
(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)-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
(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178132
4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178113
[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-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is C=CC(C)(C)c1cc(C(C)(C)C=C)c(OCC)c(/C=C/C(=O)c2ccc(O)cc2)c1O.
What is the InChIKey of (E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is NCRLBBHRWIEODP-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H32O4/c1-8-26(4,5)21-17-22(27(6,7)9-2)25(31-10-3)20(24(21)30)15-16-23(29)18-11-13-19(28)14-12-18/h8-9,11-17,28,30H,1-2,10H2,3-7H3/b16-15+.
What are the key properties of (E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 420.55 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-ethoxy-6-hydroxy-3,5-bis(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 18179110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).