ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate

C13H15BrO2 — CID 169481177

IUPACethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C)cc(Br)cc1C
InChIInChI=1S/C13H15BrO2/c1-4-16-13(15)6-5-12-9(2)7-11(14)8-10(12)3/h5-8H,4H2,1-3H3
InChIKeyUOWLYRYSOVWEOI-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.64
Rot. Bonds3

About ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate

ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate (PubChem CID 169481177) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
PubChem CID169481177
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Nameethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C)cc(Br)cc1C
InChIInChI=1S/C13H15BrO2/c1-4-16-13(15)6-5-12-9(2)7-11(14)8-10(12)3/h5-8H,4H2,1-3H3
InChIKeyUOWLYRYSOVWEOI-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate
CID 177433609
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate
CID 78141627
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
CID 131735828
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 58754048
ethyl 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 169481245
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
CID 169481204
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate (CID 169481177) is ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate is CCOC(=O)C=Cc1c(C)cc(Br)cc1C.
What is the InChIKey of ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate?
The InChIKey is UOWLYRYSOVWEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-4-16-13(15)6-5-12-9(2)7-11(14)8-10(12)3/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate?
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate has a molecular weight of 283.17 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate is sourced from PubChem (CID 169481177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).