1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one

C22H26O4 — CID 118655300

IUPAC1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one
SMILESCOc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C22H26O4/c1-14(2)5-11-17-19(24)13-20(26-4)21(22(17)25)18(23)12-10-16-8-6-15(3)7-9-16/h5-9,13,24-25H,10-12H2,1-4H3
InChIKeyUNHKPGLWJSMDKT-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.74
Rot. Bonds7

About 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one

1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one (PubChem CID 118655300) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one
PubChem CID118655300
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one
SMILESCOc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C22H26O4/c1-14(2)5-11-17-19(24)13-20(26-4)21(22(17)25)18(23)12-10-16-8-6-15(3)7-9-16/h5-9,13,24-25H,10-12H2,1-4H3
InChIKeyUNHKPGLWJSMDKT-UHFFFAOYSA-N
XLogP4.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate
CID 25202647
1-[2-hydroxy-4,6-dimethoxy-3-[3-(4-methylphenyl)propyl]phenyl]ethanone
CID 174724954
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-3-phenylpropan-1-one
CID 15747330
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrate
CID 140692362
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44577476
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one
CID 140706144
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 71627005
1-[2,4-dihydroxy-6-methoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 146613965
1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one
CID 162883991
(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 6149251
2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid
CID 118657246
3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid
CID 162984057

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one (CID 118655300) is 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one is COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(C)cc1.
What is the InChIKey of 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is UNHKPGLWJSMDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-14(2)5-11-17-19(24)13-20(26-4)21(22(17)25)18(23)12-10-16-8-6-15(3)7-9-16/h5-9,13,24-25H,10-12H2,1-4H3.
What are the key properties of 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one?
1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 118655300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).