(E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

C21H22O4 — CID 71731349

IUPAC(E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESC=C(C)C(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)cc(OC)c1O
InChIInChI=1S/C21H22O4/c1-13(2)14(3)18-11-15(12-20(25-4)21(18)24)5-10-19(23)16-6-8-17(22)9-7-16/h5-12,14,22,24H,1H2,2-4H3/b10-5+
InChIKeyAFJZAWYBFBJUEH-BJMVGYQFSA-N
MW338.40 g/mol
LogP4.68
Rot. Bonds6

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

(E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 71731349) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID71731349
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESC=C(C)C(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)cc(OC)c1O
InChIInChI=1S/C21H22O4/c1-13(2)14(3)18-11-15(12-20(25-4)21(18)24)5-10-19(23)16-6-8-17(22)9-7-16/h5-12,14,22,24H,1H2,2-4H3/b10-5+
InChIKeyAFJZAWYBFBJUEH-BJMVGYQFSA-N
XLogP4.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.68
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

3-[4-hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 75149161
(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 48922678
(E)-4-[4-hydroxy-3-[1-(4-hydroxyphenyl)ethyl]-5-methoxyphenyl]but-3-en-2-one
CID 71503006
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54352790
(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-phenylprop-2-en-1-one
CID 71724298
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8014534
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 8829771

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 71731349) is (E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is C=C(C)C(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)cc(OC)c1O.
What is the InChIKey of (E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is AFJZAWYBFBJUEH-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H22O4/c1-13(2)14(3)18-11-15(12-20(25-4)21(18)24)5-10-19(23)16-6-8-17(22)9-7-16/h5-12,14,22,24H,1H2,2-4H3/b10-5+.
What are the key properties of (E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 338.40 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71731349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).