1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one

C15H5Cl2F5O — CID 3396457

IUPAC1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H5Cl2F5O/c16-6-1-2-7(9(17)5-6)10(23)4-3-8-11(18)13(20)15(22)14(21)12(8)19/h1-5H
InChIKeyGPVMZEINOHAPHV-UHFFFAOYSA-N
MW367.10 g/mol
LogP5.59
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one

1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (PubChem CID 3396457) has the molecular formula C15H5Cl2F5O and a molecular weight of 367.10 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
PubChem CID3396457
Molecular FormulaC15H5Cl2F5O
Molecular Weight367.10 g/mol
Exact Mass365.96
IUPAC Name1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H5Cl2F5O/c16-6-1-2-7(9(17)5-6)10(23)4-3-8-11(18)13(20)15(22)14(21)12(8)19/h1-5H
InChIKeyGPVMZEINOHAPHV-UHFFFAOYSA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.10
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562947
(E)-1-(2,4-dichlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 19562946
1-(2,4-dichlorophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 5025678
(E)-1-(2,5-dichlorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 7947589
sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate
CID 23701005
4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5227575
1-(2,4-dichlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 3633437
(E)-1-(2,5-dichlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7947579
(E)-1-(2,4-dichlorophenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 6035639
(E)-1-(2,4-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19564738
1-(2,4-dichlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54371850
1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 4555105

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (CID 3396457) is 1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is O=C(C=Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The InChIKey is GPVMZEINOHAPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5Cl2F5O/c16-6-1-2-7(9(17)5-6)10(23)4-3-8-11(18)13(20)15(22)14(21)12(8)19/h1-5H.
What are the key properties of 1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one has a molecular weight of 367.10 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 3396457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).