(E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one

C21H12Cl2F3NO2 — CID 6066661

IUPAC(E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C21H12Cl2F3NO2/c22-16-6-1-13(2-7-16)3-10-19(28)14-4-8-17(9-5-14)29-20-18(23)11-15(12-27-20)21(24,25)26/h1-12H/b10-3+
InChIKeyAAXBJIIEUWCKJE-XCVCLJGOSA-N
MW438.23 g/mol
LogP7.10
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one (PubChem CID 6066661) has the molecular formula C21H12Cl2F3NO2 and a molecular weight of 438.23 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one
PubChem CID6066661
Molecular FormulaC21H12Cl2F3NO2
Molecular Weight438.23 g/mol
Exact Mass437.02
IUPAC Name(E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C21H12Cl2F3NO2/c22-16-6-1-13(2-7-16)3-10-19(28)14-4-8-17(9-5-14)29-20-18(23)11-15(12-27-20)21(24,25)26/h1-12H/b10-3+
InChIKeyAAXBJIIEUWCKJE-XCVCLJGOSA-N
XLogP7.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.23
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
CID 22047691
N-[(4-chlorophenyl)methoxy]-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanimine
CID 53396668
(E)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-methoxymethanimine
CID 43811221
(E)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-(dimethylamino)prop-2-en-1-one
CID 1485961
methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate
CID 126963696
1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one
CID 3767283
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
(E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 88645389
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 173117551
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate
CID 22070374

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one (CID 6066661) is (E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one?
The InChIKey is AAXBJIIEUWCKJE-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H12Cl2F3NO2/c22-16-6-1-13(2-7-16)3-10-19(28)14-4-8-17(9-5-14)29-20-18(23)11-15(12-27-20)21(24,25)26/h1-12H/b10-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one has a molecular weight of 438.23 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 6066661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).