[5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

C20H15F3O3S — CID 122652915

IUPAC[5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCOc1c(C)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1C
InChIInChI=1S/C20H15F3O3S/c1-9-6-11(7-10(2)20(9)26-3)14-4-5-15(27-14)18(24)12-8-13(21)17(23)19(25)16(12)22/h4-8,25H,1-3H3
InChIKeyAAHPWVAVFHNPOS-UHFFFAOYSA-N
MW392.40 g/mol
LogP5.39
Rot. Bonds4

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

[5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (PubChem CID 122652915) has the molecular formula C20H15F3O3S and a molecular weight of 392.40 g/mol. Its IUPAC name is [5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
PubChem CID122652915
Molecular FormulaC20H15F3O3S
Molecular Weight392.40 g/mol
Exact Mass392.07
IUPAC Name[5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCOc1c(C)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1C
InChIInChI=1S/C20H15F3O3S/c1-9-6-11(7-10(2)20(9)26-3)14-4-5-15(27-14)18(24)12-8-13(21)17(23)19(25)16(12)22/h4-8,25H,1-3H3
InChIKeyAAHPWVAVFHNPOS-UHFFFAOYSA-N
XLogP5.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 55.39
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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Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (CID 122652915) is [5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is COc1c(C)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1C.
What is the InChIKey of [5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The InChIKey is AAHPWVAVFHNPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O3S/c1-9-6-11(7-10(2)20(9)26-3)14-4-5-15(27-14)18(24)12-8-13(21)17(23)19(25)16(12)22/h4-8,25H,1-3H3.
What are the key properties of [5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
[5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone has a molecular weight of 392.40 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 122652915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).