(E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one

C21H22O5 — CID 24970523

IUPAC(E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one
SMILESCOc1c(O)c(OCC=C(C)C)cc(O)c1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H22O5/c1-14(2)11-12-26-18-13-17(23)19(21(25-3)20(18)24)16(22)10-9-15-7-5-4-6-8-15/h4-11,13,23-24H,12H2,1-3H3/b10-9+
InChIKeyVXDMVJVNEWWRAI-MDZDMXLPSA-N
MW354.40 g/mol
LogP4.35
Rot. Bonds7

About (E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one

(E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one (PubChem CID 24970523) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one
PubChem CID24970523
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one
SMILESCOc1c(O)c(OCC=C(C)C)cc(O)c1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H22O5/c1-14(2)11-12-26-18-13-17(23)19(21(25-3)20(18)24)16(22)10-9-15-7-5-4-6-8-15/h4-11,13,23-24H,12H2,1-3H3/b10-9+
InChIKeyVXDMVJVNEWWRAI-MDZDMXLPSA-N
XLogP4.35
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
(E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 90681068
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 11992148
(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 132536610
1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70018857
[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl] 2-methylbut-2-enoate
CID 74819261
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44577476
3-(3-hydroxy-4-methoxyphenyl)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 76512273
1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
CID 5256732
(E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 143913926
(E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one
CID 163193742

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one (CID 24970523) is (E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one is COc1c(O)c(OCC=C(C)C)cc(O)c1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is VXDMVJVNEWWRAI-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22O5/c1-14(2)11-12-26-18-13-17(23)19(21(25-3)20(18)24)16(22)10-9-15-7-5-4-6-8-15/h4-11,13,23-24H,12H2,1-3H3/b10-9+.
What are the key properties of (E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 354.40 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 24970523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).