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

C12H13BrO2Se — CID 134890329

IUPACethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Br)cc1[Se]C
InChIInChI=1S/C12H13BrO2Se/c1-3-15-12(14)7-5-9-4-6-10(13)8-11(9)16-2/h4-8H,3H2,1-2H3/b7-5+
InChIKeyPVBCUZUMSSUVPD-FNORWQNLSA-N
MW348.10 g/mol
LogP2.40
Rot. Bonds4

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

ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate (PubChem CID 134890329) has the molecular formula C12H13BrO2Se and a molecular weight of 348.10 g/mol. Its IUPAC name is ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate
PubChem CID134890329
Molecular FormulaC12H13BrO2Se
Molecular Weight348.10 g/mol
Exact Mass347.93
IUPAC Nameethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Br)cc1[Se]C
InChIInChI=1S/C12H13BrO2Se/c1-3-15-12(14)7-5-9-4-6-10(13)8-11(9)16-2/h4-8H,3H2,1-2H3/b7-5+
InChIKeyPVBCUZUMSSUVPD-FNORWQNLSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.10
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 87755101
CID 87755101
ethyl (E)-3-(2-methylselanylphenyl)prop-2-enoate
CID 134890301
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate
CID 54346207
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate
CID 86585374
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate (CID 134890329) is ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(Br)cc1[Se]C.
What is the InChIKey of ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate?
The InChIKey is PVBCUZUMSSUVPD-FNORWQNLSA-N. The full InChI is InChI=1S/C12H13BrO2Se/c1-3-15-12(14)7-5-9-4-6-10(13)8-11(9)16-2/h4-8H,3H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate?
ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate has a molecular weight of 348.10 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-bromo-2-methylselanylphenyl)prop-2-enoate is sourced from PubChem (CID 134890329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).