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

C17H12F6O3 — CID 87239785

IUPACethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C17H12F6O3/c1-2-25-15(24)6-4-13-3-5-14(26-13)10-7-11(16(18,19)20)9-12(8-10)17(21,22)23/h3-9H,2H2,1H3/b6-4+
InChIKeyOLSSHKJOJCMKFV-GQCTYLIASA-N
MW378.27 g/mol
LogP5.56
Rot. Bonds4

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

ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate (PubChem CID 87239785) has the molecular formula C17H12F6O3 and a molecular weight of 378.27 g/mol. Its IUPAC name is ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
PubChem CID87239785
Molecular FormulaC17H12F6O3
Molecular Weight378.27 g/mol
Exact Mass378.07
IUPAC Nameethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C17H12F6O3/c1-2-25-15(24)6-4-13-3-5-14(26-13)10-7-11(16(18,19)20)9-12(8-10)17(21,22)23/h3-9H,2H2,1H3/b6-4+
InChIKeyOLSSHKJOJCMKFV-GQCTYLIASA-N
XLogP5.56
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.27
LogP ≤ 55.56
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-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
CID 50882525
ethyl (E)-3-[5-(4-bromo-3-methylphenyl)furan-2-yl]prop-2-enoate
CID 91675625
ethyl 3-[5-(2,4,6-trichlorophenyl)furan-2-yl]prop-2-enoate
CID 53441856
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
5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylic acid
CID 14929374
(E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 6287121
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]carbamate
CID 6265172
ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2726164
2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan
CID 6085872
ethyl (E)-3-(2-methyl-1,3-oxazol-5-yl)prop-2-enoate
CID 83764600

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate (CID 87239785) is ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1.
What is the InChIKey of ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The InChIKey is OLSSHKJOJCMKFV-GQCTYLIASA-N. The full InChI is InChI=1S/C17H12F6O3/c1-2-25-15(24)6-4-13-3-5-14(26-13)10-7-11(16(18,19)20)9-12(8-10)17(21,22)23/h3-9H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate has a molecular weight of 378.27 g/mol, XLogP of 5.56, 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-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate is sourced from PubChem (CID 87239785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).