4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one

C19H17Cl2NO4S — CID 67635915

IUPAC4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one
SMILESCSc1ccc(C(=O)Cc2c(Cl)cncc2Cl)cc1OC1CCOC(=O)C1
InChIInChI=1S/C19H17Cl2NO4S/c1-27-18-3-2-11(6-17(18)26-12-4-5-25-19(24)7-12)16(23)8-13-14(20)9-22-10-15(13)21/h2-3,6,9-10,12H,4-5,7-8H2,1H3
InChIKeyJXVIKVRNZAIISU-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.62
Rot. Bonds6

About 4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one

4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one (PubChem CID 67635915) has the molecular formula C19H17Cl2NO4S and a molecular weight of 426.32 g/mol. Its IUPAC name is 4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one.

Molecular Properties

Compound Name4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one
PubChem CID67635915
Molecular FormulaC19H17Cl2NO4S
Molecular Weight426.32 g/mol
Exact Mass425.03
IUPAC Name4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one
SMILESCSc1ccc(C(=O)Cc2c(Cl)cncc2Cl)cc1OC1CCOC(=O)C1
InChIInChI=1S/C19H17Cl2NO4S/c1-27-18-3-2-11(6-17(18)26-12-4-5-25-19(24)7-12)16(23)8-13-14(20)9-22-10-15(13)21/h2-3,6,9-10,12H,4-5,7-8H2,1H3
InChIKeyJXVIKVRNZAIISU-UHFFFAOYSA-N
XLogP4.62
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one?
The IUPAC name of 4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one (CID 67635915) is 4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one.
What is the SMILES notation for 4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one?
The canonical SMILES for 4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one is CSc1ccc(C(=O)Cc2c(Cl)cncc2Cl)cc1OC1CCOC(=O)C1.
What is the InChIKey of 4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one?
The InChIKey is JXVIKVRNZAIISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4S/c1-27-18-3-2-11(6-17(18)26-12-4-5-25-19(24)7-12)16(23)8-13-14(20)9-22-10-15(13)21/h2-3,6,9-10,12H,4-5,7-8H2,1H3.
What are the key properties of 4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one?
4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one has a molecular weight of 426.32 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methylsulfanylphenoxy]oxan-2-one is sourced from PubChem (CID 67635915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).