ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate

C13H14Br2O2 — CID 155009595

IUPACethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate
SMILESC=C(c1ccc(Br)c(C)c1)C(Br)C(=O)OCC
InChIInChI=1S/C13H14Br2O2/c1-4-17-13(16)12(15)9(3)10-5-6-11(14)8(2)7-10/h5-7,12H,3-4H2,1-2H3
InChIKeyRJMLJUMCBRRHSE-UHFFFAOYSA-N
MW362.06 g/mol
LogP4.10
Rot. Bonds4

About ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate

ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate (PubChem CID 155009595) has the molecular formula C13H14Br2O2 and a molecular weight of 362.06 g/mol. Its IUPAC name is ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate
PubChem CID155009595
Molecular FormulaC13H14Br2O2
Molecular Weight362.06 g/mol
Exact Mass359.94
IUPAC Nameethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate
SMILESC=C(c1ccc(Br)c(C)c1)C(Br)C(=O)OCC
InChIInChI=1S/C13H14Br2O2/c1-4-17-13(16)12(15)9(3)10-5-6-11(14)8(2)7-10/h5-7,12H,3-4H2,1-2H3
InChIKeyRJMLJUMCBRRHSE-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.06
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-ethoxy-3-methylbenzamide
CID 115769561
1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one
CID 146010752
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
1-(4-bromo-3-methylphenyl)but-3-en-1-one
CID 114964272
1-(4-bromo-3-methylphenyl)pentan-1-one
CID 54759050
ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate
CID 87453452
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
4-bromo-N,N-diethyl-3-methylbenzamide
CID 18960573
ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate
CID 155307381
ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate
CID 112705954
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate?
The IUPAC name of ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate (CID 155009595) is ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate.
What is the SMILES notation for ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate?
The canonical SMILES for ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate is C=C(c1ccc(Br)c(C)c1)C(Br)C(=O)OCC.
What is the InChIKey of ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate?
The InChIKey is RJMLJUMCBRRHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O2/c1-4-17-13(16)12(15)9(3)10-5-6-11(14)8(2)7-10/h5-7,12H,3-4H2,1-2H3.
What are the key properties of ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate?
ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate has a molecular weight of 362.06 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate is sourced from PubChem (CID 155009595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).