(E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one

C27H10F26O — CID 134868240

IUPAC(E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C27H10F26O/c28-16(29,18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50)13-6-1-11(2-7-13)3-10-15(54)12-4-8-14(9-5-12)17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53/h1-10H/b10-3+
InChIKeyPYFRCVVHNOWAGU-XCVCLJGOSA-N
MW844.32 g/mol
LogP11.97
Rot. Bonds13

About (E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one

(E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one (PubChem CID 134868240) has the molecular formula C27H10F26O and a molecular weight of 844.32 g/mol. Its IUPAC name is (E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one
PubChem CID134868240
Molecular FormulaC27H10F26O
Molecular Weight844.32 g/mol
Exact Mass844.03
IUPAC Name(E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C27H10F26O/c28-16(29,18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50)13-6-1-11(2-7-13)3-10-15(54)12-4-8-14(9-5-12)17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53/h1-10H/b10-3+
InChIKeyPYFRCVVHNOWAGU-XCVCLJGOSA-N
XLogP11.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.32
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-3-(4-tert-butylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557389
(E)-1-(4-tert-butylphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 39440500
[4-[[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoyl]oxyphenyl]iminomethyl]phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
CID 101009620
(E)-1-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 11777637
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
N-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528764

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one (CID 134868240) is (E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one?
The InChIKey is PYFRCVVHNOWAGU-XCVCLJGOSA-N. The full InChI is InChI=1S/C27H10F26O/c28-16(29,18(32,33)20(36,37)22(40,41)24(44,45)26(48,49)50)13-6-1-11(2-7-13)3-10-15(54)12-4-8-14(9-5-12)17(30,31)19(34,35)21(38,39)23(42,43)25(46,47)27(51,52)53/h1-10H/b10-3+.
What are the key properties of (E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one?
(E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one has a molecular weight of 844.32 g/mol, XLogP of 11.97, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 134868240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).