ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate

C11H11BrO3 — CID 118198345

IUPACethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(O)cc1Br
InChIInChI=1S/C11H11BrO3/c1-2-15-11(14)6-4-8-3-5-9(13)7-10(8)12/h3-7,13H,2H2,1H3/b6-4+
InChIKeyJPWXZJKFWLMSKF-GQCTYLIASA-N
MW271.11 g/mol
LogP2.73
Rot. Bonds3

About ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate

ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate (PubChem CID 118198345) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
PubChem CID118198345
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Nameethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(O)cc1Br
InChIInChI=1S/C11H11BrO3/c1-2-15-11(14)6-4-8-3-5-9(13)7-10(8)12/h3-7,13H,2H2,1H3/b6-4+
InChIKeyJPWXZJKFWLMSKF-GQCTYLIASA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.73
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-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
CID 87755101
CID 87755101
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate
CID 134890329
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate (CID 118198345) is ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(O)cc1Br.
What is the InChIKey of ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate?
The InChIKey is JPWXZJKFWLMSKF-GQCTYLIASA-N. The full InChI is InChI=1S/C11H11BrO3/c1-2-15-11(14)6-4-8-3-5-9(13)7-10(8)12/h3-7,13H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate?
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate has a molecular weight of 271.11 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 118198345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).