(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

C21H24O5 — CID 16555480

IUPAC(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1cc(/C=C/C(=O)c2ccc(O)c(OC)c2)ccc1OC
InChIInChI=1S/C21H24O5/c1-4-5-12-26-21-13-15(7-11-19(21)24-2)6-9-17(22)16-8-10-18(23)20(14-16)25-3/h6-11,13-14,23H,4-5,12H2,1-3H3/b9-6+
InChIKeyQSYHOACFQXWCBB-RMKNXTFCSA-N
MW356.42 g/mol
LogP4.48
Rot. Bonds9

About (E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 16555480) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID16555480
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1cc(/C=C/C(=O)c2ccc(O)c(OC)c2)ccc1OC
InChIInChI=1S/C21H24O5/c1-4-5-12-26-21-13-15(7-11-19(21)24-2)6-9-17(22)16-8-10-18(23)20(14-16)25-3/h6-11,13-14,23H,4-5,12H2,1-3H3/b9-6+
InChIKeyQSYHOACFQXWCBB-RMKNXTFCSA-N
XLogP4.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 9448589
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
CID 89411428
2-[[5-[(E)-3-(3-butoxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 16564086
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555481
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
(E)-1-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381962
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566729
3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 4191103

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 16555480) is (E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is CCCCOc1cc(/C=C/C(=O)c2ccc(O)c(OC)c2)ccc1OC.
What is the InChIKey of (E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is QSYHOACFQXWCBB-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H24O5/c1-4-5-12-26-21-13-15(7-11-19(21)24-2)6-9-17(22)16-8-10-18(23)20(14-16)25-3/h6-11,13-14,23H,4-5,12H2,1-3H3/b9-6+.
What are the key properties of (E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 356.42 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 16555480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).