(E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C21H14F4O3 — CID 19565059

IUPAC(E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(COc3c(F)c(F)cc(F)c3F)o2)cc1
InChIInChI=1S/C21H14F4O3/c1-12-2-4-13(5-3-12)18(26)9-8-14-6-7-15(28-14)11-27-21-19(24)16(22)10-17(23)20(21)25/h2-10H,11H2,1H3/b9-8+
InChIKeyVKGWPWDYOKWJIE-CMDGGOBGSA-N
MW390.33 g/mol
LogP5.62
Rot. Bonds6

About (E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19565059) has the molecular formula C21H14F4O3 and a molecular weight of 390.33 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19565059
Molecular FormulaC21H14F4O3
Molecular Weight390.33 g/mol
Exact Mass390.09
IUPAC Name(E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(COc3c(F)c(F)cc(F)c3F)o2)cc1
InChIInChI=1S/C21H14F4O3/c1-12-2-4-13(5-3-12)18(26)9-8-14-6-7-15(28-14)11-27-21-19(24)16(22)10-17(23)20(21)25/h2-10H,11H2,1H3/b9-8+
InChIKeyVKGWPWDYOKWJIE-CMDGGOBGSA-N
XLogP5.62
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.33
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19559095
(E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19553198
(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19584228
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565427
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565021
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19544939
(E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19571233
(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551182
(E)-1-(3-methylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19570951
(E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19558685
(E)-3-[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551191
(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557344

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19565059) is (E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2ccc(COc3c(F)c(F)cc(F)c3F)o2)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is VKGWPWDYOKWJIE-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H14F4O3/c1-12-2-4-13(5-3-12)18(26)9-8-14-6-7-15(28-14)11-27-21-19(24)16(22)10-17(23)20(21)25/h2-10H,11H2,1H3/b9-8+.
What are the key properties of (E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 390.33 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19565059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).