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

C12H13BrO3 — CID 78141627

IUPACethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Br)cc(OC)c1
InChIInChI=1S/C12H13BrO3/c1-3-16-12(14)5-4-9-6-10(13)8-11(7-9)15-2/h4-8H,3H2,1-2H3
InChIKeyHOKHCMUHTZMXDT-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.03
Rot. Bonds4

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

ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate (PubChem CID 78141627) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate
PubChem CID78141627
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Br)cc(OC)c1
InChIInChI=1S/C12H13BrO3/c1-3-16-12(14)5-4-9-6-10(13)8-11(7-9)15-2/h4-8H,3H2,1-2H3
InChIKeyHOKHCMUHTZMXDT-UHFFFAOYSA-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'}

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Related Compounds

ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 76571776
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664719
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate
CID 54346207
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate (CID 78141627) is ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate is CCOC(=O)C=Cc1cc(Br)cc(OC)c1.
What is the InChIKey of ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate?
The InChIKey is HOKHCMUHTZMXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-16-12(14)5-4-9-6-10(13)8-11(7-9)15-2/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate?
ethyl 3-(3-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 3-(3-bromo-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 78141627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).