(E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one

C17H10Cl2F2O2 — CID 89260284

IUPAC(E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one
SMILESC=C(F)c1cc(F)cc(C(=O)/C=C/c2ccc(O)c(Cl)c2Cl)c1
InChIInChI=1S/C17H10Cl2F2O2/c1-9(20)11-6-12(8-13(21)7-11)14(22)4-2-10-3-5-15(23)17(19)16(10)18/h2-8,23H,1H2/b4-2+
InChIKeyPLMBVRTULJQRME-DUXPYHPUSA-N
MW355.17 g/mol
LogP5.67
Rot. Bonds4

About (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one

(E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one (PubChem CID 89260284) has the molecular formula C17H10Cl2F2O2 and a molecular weight of 355.17 g/mol. Its IUPAC name is (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one
PubChem CID89260284
Molecular FormulaC17H10Cl2F2O2
Molecular Weight355.17 g/mol
Exact Mass354.00
IUPAC Name(E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one
SMILESC=C(F)c1cc(F)cc(C(=O)/C=C/c2ccc(O)c(Cl)c2Cl)c1
InChIInChI=1S/C17H10Cl2F2O2/c1-9(20)11-6-12(8-13(21)7-11)14(22)4-2-10-3-5-15(23)17(19)16(10)18/h2-8,23H,1H2/b4-2+
InChIKeyPLMBVRTULJQRME-DUXPYHPUSA-N
XLogP5.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.17
LogP ≤ 55.67
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-(1,1-difluoroethyl)-5-fluorophenyl]prop-2-en-1-one
CID 143723820
tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate
CID 25059214
3-(2-hydroxyphenyl)-1-[3-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 2749298
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44632190
(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707388
3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 137379039
3-(1-fluoroethenyl)benzoic acid
CID 67591917
(E)-1-(3,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 71462728
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 91941254
(E)-1-phenyl-3-(2,4,5-trihydroxyphenyl)prop-2-en-1-one
CID 146448432
1-(4-chlorophenyl)-3-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 54369733

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one (CID 89260284) is (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one is C=C(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-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one?
The InChIKey is PLMBVRTULJQRME-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H10Cl2F2O2/c1-9(20)11-6-12(8-13(21)7-11)14(22)4-2-10-3-5-15(23)17(19)16(10)18/h2-8,23H,1H2/b4-2+.
What are the key properties of (E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one?
(E)-3-(2,3-dichloro-4-hydroxyphenyl)-1-[3-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one has a molecular weight of 355.17 g/mol, XLogP of 5.67, 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-fluoro-5-(1-fluoroethenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 89260284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).