ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate

C16H15BrO3 — CID 104503771

IUPACethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H15BrO3/c1-3-19-16(18)11(2)10-14-8-9-15(20-14)12-4-6-13(17)7-5-12/h4-10H,3H2,1-2H3/b11-10+
InChIKeyDQMAYXLIVIQNFB-ZHACJKMWSA-N
MW335.20 g/mol
LogP4.68
Rot. Bonds4

About ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate

ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate (PubChem CID 104503771) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate
PubChem CID104503771
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Nameethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C16H15BrO3/c1-3-19-16(18)11(2)10-14-8-9-15(20-14)12-4-6-13(17)7-5-12/h4-10H,3H2,1-2H3/b11-10+
InChIKeyDQMAYXLIVIQNFB-ZHACJKMWSA-N
XLogP4.68
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.68
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

butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5292135
2-(4-bromophenyl)-5-[(E)-2-nitroprop-1-enyl]furan
CID 2193450
ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
CID 18805985
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate
CID 2311100
(Z)-3-methyl-4-[5-(4-methylphenyl)furan-2-yl]but-3-en-2-one;propane-2-thione
CID 142957854
3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
3-[5-(4-bromophenyl)furan-2-yl]-2-methyl-N-propylprop-2-en-1-amine
CID 79341535
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide
CID 1050401
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
CID 685583
ethyl (E)-3-[5-[4-(acetylsulfamoyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoate
CID 1273104
5-(4-bromophenyl)furan-2-carbaldehyde
CID 619577

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate (CID 104503771) is ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate?
The InChIKey is DQMAYXLIVIQNFB-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-3-19-16(18)11(2)10-14-8-9-15(20-14)12-4-6-13(17)7-5-12/h4-10H,3H2,1-2H3/b11-10+.
What are the key properties of ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate?
ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate has a molecular weight of 335.20 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 104503771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).