ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate

C11H10Br2O3 — CID 86072917

IUPACethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H10Br2O3/c1-2-16-10(14)4-3-7-5-8(12)11(15)9(13)6-7/h3-6,15H,2H2,1H3
InChIKeyDXXWKFNSXKPLBG-UHFFFAOYSA-N
MW350.01 g/mol
LogP3.49
Rot. Bonds3

About ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate

ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate (PubChem CID 86072917) has the molecular formula C11H10Br2O3 and a molecular weight of 350.01 g/mol. Its IUPAC name is ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
PubChem CID86072917
Molecular FormulaC11H10Br2O3
Molecular Weight350.01 g/mol
Exact Mass347.90
IUPAC Nameethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H10Br2O3/c1-2-16-10(14)4-3-7-5-8(12)11(15)9(13)6-7/h3-6,15H,2H2,1H3
InChIKeyDXXWKFNSXKPLBG-UHFFFAOYSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.01
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate
CID 78141627
[2-(diethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656025
ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
CID 56930066
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 118464785
ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate
CID 54012170
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enamide
CID 169482858
[2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8655936
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate (CID 86072917) is ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate is CCOC(=O)C=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate?
The InChIKey is DXXWKFNSXKPLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O3/c1-2-16-10(14)4-3-7-5-8(12)11(15)9(13)6-7/h3-6,15H,2H2,1H3.
What are the key properties of ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate?
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate has a molecular weight of 350.01 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 86072917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).