(E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one

C22H17F3O2 — CID 6287121

IUPAC(E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C22H17F3O2/c1-2-15-6-8-16(9-7-15)20(26)12-10-19-11-13-21(27-19)17-4-3-5-18(14-17)22(23,24)25/h3-14H,2H2,1H3/b12-10+
InChIKeyGMZSMUYHWIUKNS-ZRDIBKRKSA-N
MW370.37 g/mol
LogP6.42
Rot. Bonds5

About (E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one

(E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one (PubChem CID 6287121) has the molecular formula C22H17F3O2 and a molecular weight of 370.37 g/mol. Its IUPAC name is (E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
PubChem CID6287121
Molecular FormulaC22H17F3O2
Molecular Weight370.37 g/mol
Exact Mass370.12
IUPAC Name(E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C22H17F3O2/c1-2-15-6-8-16(9-7-15)20(26)12-10-19-11-13-21(27-19)17-4-3-5-18(14-17)22(23,24)25/h3-14H,2H2,1H3/b12-10+
InChIKeyGMZSMUYHWIUKNS-ZRDIBKRKSA-N
XLogP6.42
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.37
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 3444003
N-[3-[3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]phenyl]benzamide
CID 4736164
1-[5-(2,3-dichlorophenyl)furan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 3444153
ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
2-[(Z)-prop-1-enyl]-5-[3-(trifluoromethyl)phenyl]furan
CID 134300663
benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50885793
4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid
CID 66939291
ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736125
ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
CID 87239785
2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686510
ethyl N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]carbamate
CID 6265172
(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
CID 8606274

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one (CID 6287121) is (E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1.
What is the InChIKey of (E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is GMZSMUYHWIUKNS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H17F3O2/c1-2-15-6-8-16(9-7-15)20(26)12-10-19-11-13-21(27-19)17-4-3-5-18(14-17)22(23,24)25/h3-14H,2H2,1H3/b12-10+.
What are the key properties of (E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 370.37 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 6287121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).