ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate

C17H15BrO3 — CID 135077471

IUPACethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1Br)c1ccccc1O
InChIInChI=1S/C17H15BrO3/c1-2-21-17(20)14(13-8-4-6-10-16(13)19)11-12-7-3-5-9-15(12)18/h3-11,19H,2H2,1H3/b14-11+
InChIKeyGDBJJISWAXUNMF-SDNWHVSQSA-N
MW347.21 g/mol
LogP4.26
Rot. Bonds4

About ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate

ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate (PubChem CID 135077471) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate
PubChem CID135077471
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Nameethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1Br)c1ccccc1O
InChIInChI=1S/C17H15BrO3/c1-2-21-17(20)14(13-8-4-6-10-16(13)19)11-12-7-3-5-9-15(12)18/h3-11,19H,2H2,1H3/b14-11+
InChIKeyGDBJJISWAXUNMF-SDNWHVSQSA-N
XLogP4.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(2-bromophenyl)-2-hydroxyprop-2-enoate
CID 67118147
ethyl 2-(2-aminophenyl)but-2-enoate
CID 165178823
methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate
CID 54770772
ethyl 3-fluoro-2-(2-fluorophenyl)prop-2-enoate
CID 144859412
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate
CID 144511366
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
ethyl 3-bromo-2-sulfamoylbenzoate
CID 18434647

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate (CID 135077471) is ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccccc1Br)c1ccccc1O.
What is the InChIKey of ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate?
The InChIKey is GDBJJISWAXUNMF-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-2-21-17(20)14(13-8-4-6-10-16(13)19)11-12-7-3-5-9-15(12)18/h3-11,19H,2H2,1H3/b14-11+.
What are the key properties of ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate?
ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate has a molecular weight of 347.21 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 135077471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).