ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate

C15H19BrO3 — CID 102639129

IUPACethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate
SMILESC=CC(C)(Cc1ccc(OC)c(Br)c1)C(=O)OCC
InChIInChI=1S/C15H19BrO3/c1-5-15(3,14(17)19-6-2)10-11-7-8-13(18-4)12(16)9-11/h5,7-9H,1,6,10H2,2-4H3
InChIKeyPVFUJCIWSYGMCE-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.76
Rot. Bonds6

About ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate

ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate (PubChem CID 102639129) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate
PubChem CID102639129
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Nameethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate
SMILESC=CC(C)(Cc1ccc(OC)c(Br)c1)C(=O)OCC
InChIInChI=1S/C15H19BrO3/c1-5-15(3,14(17)19-6-2)10-11-7-8-13(18-4)12(16)9-11/h5,7-9H,1,6,10H2,2-4H3
InChIKeyPVFUJCIWSYGMCE-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate
CID 102639297
ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
CID 102639035
ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate
CID 102639117
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060
2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149674
1-(3-bromo-4-methoxyphenyl)-3-ethoxy-2-methylpropan-2-amine
CID 113493311
2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 62725314
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
ethyl 2-methyl-2-[(1-methylpyrazol-4-yl)methyl]but-3-enoate
CID 102638906
3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 115155049
1-(3-bromo-4-methoxyphenyl)-2-(2,5-dimethylphenyl)propan-2-amine
CID 63411408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate?
The IUPAC name of ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate (CID 102639129) is ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate?
The canonical SMILES for ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate is C=CC(C)(Cc1ccc(OC)c(Br)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate?
The InChIKey is PVFUJCIWSYGMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-5-15(3,14(17)19-6-2)10-11-7-8-13(18-4)12(16)9-11/h5,7-9H,1,6,10H2,2-4H3.
What are the key properties of ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate?
ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate has a molecular weight of 327.22 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate is sourced from PubChem (CID 102639129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).