(E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one

C17H11Cl2F3O2 — CID 143723820

IUPAC(E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one
SMILESCC(F)(F)c1cc(F)cc(C(=O)/C=C/c2ccc(O)c(Cl)c2Cl)c1
InChIInChI=1S/C17H11Cl2F3O2/c1-17(21,22)11-6-10(7-12(20)8-11)13(23)4-2-9-3-5-14(24)16(19)15(9)18/h2-8,24H,1H3/b4-2+
InChIKeyPXRLYUPVDYVXOX-DUXPYHPUSA-N
MW375.17 g/mol
LogP5.85
Rot. Bonds4

About (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one

(E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one (PubChem CID 143723820) has the molecular formula C17H11Cl2F3O2 and a molecular weight of 375.17 g/mol. Its IUPAC name is (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one
PubChem CID143723820
Molecular FormulaC17H11Cl2F3O2
Molecular Weight375.17 g/mol
Exact Mass374.01
IUPAC Name(E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one
SMILESCC(F)(F)c1cc(F)cc(C(=O)/C=C/c2ccc(O)c(Cl)c2Cl)c1
InChIInChI=1S/C17H11Cl2F3O2/c1-17(21,22)11-6-10(7-12(20)8-11)13(23)4-2-9-3-5-14(24)16(19)15(9)18/h2-8,24H,1H3/b4-2+
InChIKeyPXRLYUPVDYVXOX-DUXPYHPUSA-N
XLogP5.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.17
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one
CID 89260284
tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate
CID 25059214
(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 146008765
(E)-3-(2-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 141495067
1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 4531799
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44632190
3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid
CID 67389281
3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 137379039
(E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6030994
3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 4184992
(E)-3-(2-chloro-3-methylphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one;(E)-1-(3-hydroxyphenyl)-3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 91375300
2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid
CID 25062862

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one (CID 143723820) is (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one is CC(F)(F)c1cc(F)cc(C(=O)/C=C/c2ccc(O)c(Cl)c2Cl)c1.
What is the InChIKey of (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one?
The InChIKey is PXRLYUPVDYVXOX-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H11Cl2F3O2/c1-17(21,22)11-6-10(7-12(20)8-11)13(23)4-2-9-3-5-14(24)16(19)15(9)18/h2-8,24H,1H3/b4-2+.
What are the key properties of (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one?
(E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one has a molecular weight of 375.17 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one is sourced from PubChem (CID 143723820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).