(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one

C20H22O5 — CID 169018349

IUPAC(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCOc1c(C)c(OC)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1C
InChIInChI=1S/C20H22O5/c1-12-18(23-3)13(2)20(25-5)17(19(12)24-4)16(22)11-8-14-6-9-15(21)10-7-14/h6-11,21H,1-5H3/b11-8+
InChIKeyFVXWNPCJAHBCEG-DHZHZOJOSA-N
MW342.39 g/mol
LogP3.93
Rot. Bonds6

About (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one

(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 169018349) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
PubChem CID169018349
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCOc1c(C)c(OC)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1C
InChIInChI=1S/C20H22O5/c1-12-18(23-3)13(2)20(25-5)17(19(12)24-4)16(22)11-8-14-6-9-15(21)10-7-14/h6-11,21H,1-5H3/b11-8+
InChIKeyFVXWNPCJAHBCEG-DHZHZOJOSA-N
XLogP3.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018324
(E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 170079748
(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 132536610
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde
CID 90788180
(E)-1-(2,6-dihydroxy-4-methylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89091935
(E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one
CID 169018392
3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one
CID 169018338
(E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018344
1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201046
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987
(E)-1-(4-hydroxy-6-methoxy-1-benzofuran-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 23251200

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one (CID 169018349) is (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one is COc1c(C)c(OC)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1C.
What is the InChIKey of (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is FVXWNPCJAHBCEG-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H22O5/c1-12-18(23-3)13(2)20(25-5)17(19(12)24-4)16(22)11-8-14-6-9-15(21)10-7-14/h6-11,21H,1-5H3/b11-8+.
What are the key properties of (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one?
(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 342.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 169018349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).