ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate

C16H12BrF3O3 — CID 50882525

IUPACethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(Br)c(C(F)(F)F)c2)o1
InChIInChI=1S/C16H12BrF3O3/c1-2-22-15(21)8-5-11-4-7-14(23-11)10-3-6-13(17)12(9-10)16(18,19)20/h3-9H,2H2,1H3/b8-5+
InChIKeyLBKWNHHGZFFWAC-VMPITWQZSA-N
MW389.17 g/mol
LogP5.30
Rot. Bonds4

About ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate

ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate (PubChem CID 50882525) has the molecular formula C16H12BrF3O3 and a molecular weight of 389.17 g/mol. Its IUPAC name is ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
PubChem CID50882525
Molecular FormulaC16H12BrF3O3
Molecular Weight389.17 g/mol
Exact Mass387.99
IUPAC Nameethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(Br)c(C(F)(F)F)c2)o1
InChIInChI=1S/C16H12BrF3O3/c1-2-22-15(21)8-5-11-4-7-14(23-11)10-3-6-13(17)12(9-10)16(18,19)20/h3-9H,2H2,1H3/b8-5+
InChIKeyLBKWNHHGZFFWAC-VMPITWQZSA-N
XLogP5.30
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.17
LogP ≤ 55.30
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

ethyl (E)-3-[5-(4-bromo-3-methylphenyl)furan-2-yl]prop-2-enoate
CID 91675625
ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
CID 87239785
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675688
ethyl 3-[5-(2,4,6-trichlorophenyl)furan-2-yl]prop-2-enoate
CID 53441856
(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
CID 67169287
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate
CID 91675597
5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylic acid
CID 14929374
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine
CID 64855525
ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 91009964

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate (CID 50882525) is ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2ccc(Br)c(C(F)(F)F)c2)o1.
What is the InChIKey of ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The InChIKey is LBKWNHHGZFFWAC-VMPITWQZSA-N. The full InChI is InChI=1S/C16H12BrF3O3/c1-2-22-15(21)8-5-11-4-7-14(23-11)10-3-6-13(17)12(9-10)16(18,19)20/h3-9H,2H2,1H3/b8-5+.
What are the key properties of ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate has a molecular weight of 389.17 g/mol, XLogP of 5.30, 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-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate is sourced from PubChem (CID 50882525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).