5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile

C21H15F2NO3S — CID 122652905

IUPAC5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C#N
InChIInChI=1S/C21H15F2NO3S/c1-11(2)27-16-6-3-12(9-13(16)10-24)17-7-8-18(28-17)21(26)19-14(22)4-5-15(25)20(19)23/h3-9,11,25H,1-2H3
InChIKeyQNYOMZLPFQSWLB-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.29
Rot. Bonds5

About 5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 122652905) has the molecular formula C21H15F2NO3S and a molecular weight of 399.42 g/mol. Its IUPAC name is 5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID122652905
Molecular FormulaC21H15F2NO3S
Molecular Weight399.42 g/mol
Exact Mass399.07
IUPAC Name5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C#N
InChIInChI=1S/C21H15F2NO3S/c1-11(2)27-16-6-3-12(9-13(16)10-24)17-7-8-18(28-17)21(26)19-14(22)4-5-15(25)20(19)23/h3-9,11,25H,1-2H3
InChIKeyQNYOMZLPFQSWLB-UHFFFAOYSA-N
XLogP5.29
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile (CID 122652905) is 5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C#N.
What is the InChIKey of 5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is QNYOMZLPFQSWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO3S/c1-11(2)27-16-6-3-12(9-13(16)10-24)17-7-8-18(28-17)21(26)19-14(22)4-5-15(25)20(19)23/h3-9,11,25H,1-2H3.
What are the key properties of 5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 399.42 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 122652905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).