(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

C17H15BrO4 — CID 8014534

IUPAC(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Br)c1O
InChIInChI=1S/C17H15BrO4/c1-2-22-16-10-11(9-14(18)17(16)21)3-8-15(20)12-4-6-13(19)7-5-12/h3-10,19,21H,2H2,1H3/b8-3+
InChIKeyAKXVETRAYNEUCK-FPYGCLRLSA-N
MW363.21 g/mol
LogP4.16
Rot. Bonds5

About (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 8014534) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID8014534
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Name(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Br)c1O
InChIInChI=1S/C17H15BrO4/c1-2-22-16-10-11(9-14(18)17(16)21)3-8-15(20)12-4-6-13(19)7-5-12/h3-10,19,21H,2H2,1H3/b8-3+
InChIKeyAKXVETRAYNEUCK-FPYGCLRLSA-N
XLogP4.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enamide
CID 169482858
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 60503533
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 8833031
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515038
2-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 71903104
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 7967106
4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile
CID 6214897
2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 9447495
4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4813599
(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24652421
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4812882
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 8014534) is (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Br)c1O.
What is the InChIKey of (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is AKXVETRAYNEUCK-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H15BrO4/c1-2-22-16-10-11(9-14(18)17(16)21)3-8-15(20)12-4-6-13(19)7-5-12/h3-10,19,21H,2H2,1H3/b8-3+.
What are the key properties of (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 363.21 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8014534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).