ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate

C12H13BrO3 — CID 86584745

IUPACethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)ccc1Br
InChIInChI=1S/C12H13BrO3/c1-3-16-12(14)7-4-9-8-10(15-2)5-6-11(9)13/h4-8H,3H2,1-2H3/b7-4+
InChIKeyHFZOGMXPIBSXRW-QPJJXVBHSA-N
MW285.14 g/mol
LogP3.03
Rot. Bonds4

About ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate

ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate (PubChem CID 86584745) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
PubChem CID86584745
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)ccc1Br
InChIInChI=1S/C12H13BrO3/c1-3-16-12(14)7-4-9-8-10(15-2)5-6-11(9)13/h4-8H,3H2,1-2H3/b7-4+
InChIKeyHFZOGMXPIBSXRW-QPJJXVBHSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(2-bromo-5-methoxyphenyl)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

ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one
CID 85469362
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
CID 59837570
ethyl 3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]prop-2-enoate
CID 169481027
ethyl (E)-3-[2-(difluoromethyl)-4-methoxyphenyl]prop-2-enoate
CID 166278174
ethyl (E)-3-[2-(3,4-dimethoxyphenyl)-5-methoxyphenyl]prop-2-enoate
CID 5379229

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate (CID 86584745) is ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate is CCOC(=O)/C=C/c1cc(OC)ccc1Br.
What is the InChIKey of ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate?
The InChIKey is HFZOGMXPIBSXRW-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-16-12(14)7-4-9-8-10(15-2)5-6-11(9)13/h4-8H,3H2,1-2H3/b7-4+.
What are the key properties of ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate?
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate has a molecular weight of 285.14 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 86584745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).