[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

C18H9Cl2F3O3S — CID 122652898

IUPAC[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCOc1c(Cl)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1Cl
InChIInChI=1S/C18H9Cl2F3O3S/c1-26-18-9(19)4-7(5-10(18)20)12-2-3-13(27-12)16(24)8-6-11(21)15(23)17(25)14(8)22/h2-6,25H,1H3
InChIKeyUTTSXHQNYXLHAR-UHFFFAOYSA-N
MW433.23 g/mol
LogP6.08
Rot. Bonds4

About [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (PubChem CID 122652898) has the molecular formula C18H9Cl2F3O3S and a molecular weight of 433.23 g/mol. Its IUPAC name is [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
PubChem CID122652898
Molecular FormulaC18H9Cl2F3O3S
Molecular Weight433.23 g/mol
Exact Mass431.96
IUPAC Name[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCOc1c(Cl)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1Cl
InChIInChI=1S/C18H9Cl2F3O3S/c1-26-18-9(19)4-7(5-10(18)20)12-2-3-13(27-12)16(24)8-6-11(21)15(23)17(25)14(8)22/h2-6,25H,1H3
InChIKeyUTTSXHQNYXLHAR-UHFFFAOYSA-N
XLogP6.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.23
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-Chloro-4-hydroxy-5-methylphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 91820627
(6-Chloro-2-fluoro-3-hydroxyphenyl)-[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]methanone
CID 122652894
[5-(3-Chloro-4-methoxy-5-methylphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 122652936
[5-(3,5-Dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 122652998
[5-(3-Chloro-4-hydroxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 122653002
[5-(3-Chloro-4-hydroxyphenyl)-2-thienyl](3-hydroxyphenyl)-methanone
CID 49840196
[5-(3-Methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652904
[5-(4-Methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652915
[5-(4-Methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652930
[5-(3-Chloro-4-methoxyphenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 122652958
[5-(3-Chloro-4-hydroxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652970
[5-(3,5-Dichloro-4-hydroxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652981

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (CID 122652898) is [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is COc1c(Cl)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1Cl.
What is the InChIKey of [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The InChIKey is UTTSXHQNYXLHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3O3S/c1-26-18-9(19)4-7(5-10(18)20)12-2-3-13(27-12)16(24)8-6-11(21)15(23)17(25)14(8)22/h2-6,25H,1H3.
What are the key properties of [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
[5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone has a molecular weight of 433.23 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dichloro-4-methoxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 122652898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).