(E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one

C18H14ClFO2 — CID 135254686

IUPAC(E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one
SMILESO=C(CC1CO1)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14ClFO2/c19-14-5-1-12(2-6-14)9-17(18(21)10-16-11-22-16)13-3-7-15(20)8-4-13/h1-9,16H,10-11H2/b17-9+
InChIKeyOSJGCAQKLKHTND-RQZCQDPDSA-N
MW316.76 g/mol
LogP4.38
Rot. Bonds5

About (E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one

(E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one (PubChem CID 135254686) has the molecular formula C18H14ClFO2 and a molecular weight of 316.76 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one
PubChem CID135254686
Molecular FormulaC18H14ClFO2
Molecular Weight316.76 g/mol
Exact Mass316.07
IUPAC Name(E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one
SMILESO=C(CC1CO1)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14ClFO2/c19-14-5-1-12(2-6-14)9-17(18(21)10-16-11-22-16)13-3-7-15(20)8-4-13/h1-9,16H,10-11H2/b17-9+
InChIKeyOSJGCAQKLKHTND-RQZCQDPDSA-N
XLogP4.38
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2599764
(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one
CID 135254684
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(E)-1-cyclopropyl-4-(4-fluorophenyl)-3-[4-(4-hydroxy-3-oxobutyl)phenyl]but-3-en-2-one
CID 158073354
[2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2599727
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
(Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7063195
methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate
CID 87568966
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2100522
2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 54006809
(E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide
CID 2332079

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one (CID 135254686) is (E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one is O=C(CC1CO1)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of (E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one?
The InChIKey is OSJGCAQKLKHTND-RQZCQDPDSA-N. The full InChI is InChI=1S/C18H14ClFO2/c19-14-5-1-12(2-6-14)9-17(18(21)10-16-11-22-16)13-3-7-15(20)8-4-13/h1-9,16H,10-11H2/b17-9+.
What are the key properties of (E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one?
(E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one has a molecular weight of 316.76 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one is sourced from PubChem (CID 135254686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).