methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate

C12H13BrO3 — CID 145178464

IUPACmethyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Br)c(C)c1OC
InChIInChI=1S/C12H13BrO3/c1-8-10(13)6-4-9(12(8)16-3)5-7-11(14)15-2/h4-7H,1-3H3/b7-5+
InChIKeyCAJRMOKBKNAJDB-FNORWQNLSA-N
MW285.14 g/mol
LogP2.95
Rot. Bonds3

About methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate

methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate (PubChem CID 145178464) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate
PubChem CID145178464
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namemethyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Br)c(C)c1OC
InChIInChI=1S/C12H13BrO3/c1-8-10(13)6-4-9(12(8)16-3)5-7-11(14)15-2/h4-7H,1-3H3/b7-5+
InChIKeyCAJRMOKBKNAJDB-FNORWQNLSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.95
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

methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate
CID 112618007
methyl 3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 74833578
methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
CID 42638371
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064
methyl (E)-3-[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenyl]prop-2-enoate
CID 50992564
ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate
CID 174504187
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
CID 12641155
methyl (E)-3-(5-methoxy-2-methylphenyl)prop-2-enoate
CID 13415110
methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate
CID 135290047

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate (CID 145178464) is methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(Br)c(C)c1OC.
What is the InChIKey of methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate?
The InChIKey is CAJRMOKBKNAJDB-FNORWQNLSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-8-10(13)6-4-9(12(8)16-3)5-7-11(14)15-2/h4-7H,1-3H3/b7-5+.
What are the key properties of methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate?
methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate has a molecular weight of 285.14 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-bromo-2-methoxy-3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 145178464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).