4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one

C24H25NO3S — CID 69405072

IUPAC4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccc(OCc2ccc(Sc3ccncc3)cc2)c(C)c1O
InChIInChI=1S/C24H25NO3S/c1-16(18(3)26)14-20-6-9-23(17(2)24(20)27)28-15-19-4-7-21(8-5-19)29-22-10-12-25-13-11-22/h4-13,16,27H,14-15H2,1-3H3
InChIKeyAIJPVUNTZWJPPF-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.59
Rot. Bonds8

About 4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one

4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one (PubChem CID 69405072) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one
PubChem CID69405072
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccc(OCc2ccc(Sc3ccncc3)cc2)c(C)c1O
InChIInChI=1S/C24H25NO3S/c1-16(18(3)26)14-20-6-9-23(17(2)24(20)27)28-15-19-4-7-21(8-5-19)29-22-10-12-25-13-11-22/h4-13,16,27H,14-15H2,1-3H3
InChIKeyAIJPVUNTZWJPPF-UHFFFAOYSA-N
XLogP5.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one?
The IUPAC name of 4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one (CID 69405072) is 4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one?
The canonical SMILES for 4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one is CC(=O)C(C)Cc1ccc(OCc2ccc(Sc3ccncc3)cc2)c(C)c1O.
What is the InChIKey of 4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one?
The InChIKey is AIJPVUNTZWJPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-16(18(3)26)14-20-6-9-23(17(2)24(20)27)28-15-19-4-7-21(8-5-19)29-22-10-12-25-13-11-22/h4-13,16,27H,14-15H2,1-3H3.
What are the key properties of 4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one?
4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one has a molecular weight of 407.54 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-methyl-4-[(4-pyridin-4-ylsulfanylphenyl)methoxy]phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 69405072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).