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

C21H22O4 — CID 75149161

IUPAC3-[4-hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESC=C(C)C(C)c1cc(C=CC(=O)c2ccc(O)cc2)c(OC)cc1O
InChIInChI=1S/C21H22O4/c1-13(2)14(3)18-11-16(21(25-4)12-20(18)24)7-10-19(23)15-5-8-17(22)9-6-15/h5-12,14,22,24H,1H2,2-4H3
InChIKeySWPKMTGYQGHLJS-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.68
Rot. Bonds6

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

3-[4-hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 75149161) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-[4-hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID75149161
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name3-[4-hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESC=C(C)C(C)c1cc(C=CC(=O)c2ccc(O)cc2)c(OC)cc1O
InChIInChI=1S/C21H22O4/c1-13(2)14(3)18-11-16(21(25-4)12-20(18)24)7-10-19(23)15-5-8-17(22)9-6-15/h5-12,14,22,24H,1H2,2-4H3
InChIKeySWPKMTGYQGHLJS-UHFFFAOYSA-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

(E)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 71731349
(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 67777793
(E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one
CID 18178602
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 137379036
(E)-1-(3,5-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 172559232
(E)-3-(2-ethoxy-4-hydroxy-5-propan-2-ylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18178751
(E)-3-(2,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557240
(E)-3-[5-tert-butyl-2,4-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178322
1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 163103777
1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 20979930
(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

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 75149161) is 3-[4-hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-hydroxy-2-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=CC(=O)c2ccc(O)cc2)c(OC)cc1O.
What is the InChIKey of 3-[4-hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is SWPKMTGYQGHLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-13(2)14(3)18-11-16(21(25-4)12-20(18)24)7-10-19(23)15-5-8-17(22)9-6-15/h5-12,14,22,24H,1H2,2-4H3.
What are the key properties of 3-[4-hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
3-[4-hydroxy-2-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 3-[4-hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 75149161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).