1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one

C25H27NO3S — CID 11510036

IUPAC1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one
SMILESCc1c(OCc2ccc(CSc3ccncc3)cc2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C25H27NO3S/c1-17(2)14-23(27)22-8-9-24(18(3)25(22)28)29-15-19-4-6-20(7-5-19)16-30-21-10-12-26-13-11-21/h4-13,17,28H,14-16H2,1-3H3
InChIKeyLOCKQNUKWBIMMS-UHFFFAOYSA-N
MW421.56 g/mol
LogP6.20
Rot. Bonds9

About 1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one

1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one (PubChem CID 11510036) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one
PubChem CID11510036
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one
SMILESCc1c(OCc2ccc(CSc3ccncc3)cc2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C25H27NO3S/c1-17(2)14-23(27)22-8-9-24(18(3)25(22)28)29-15-19-4-6-20(7-5-19)16-30-21-10-12-26-13-11-21/h4-13,17,28H,14-16H2,1-3H3
InChIKeyLOCKQNUKWBIMMS-UHFFFAOYSA-N
XLogP6.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one (CID 11510036) is 1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one is Cc1c(OCc2ccc(CSc3ccncc3)cc2)ccc(C(=O)CC(C)C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one?
The InChIKey is LOCKQNUKWBIMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-17(2)14-23(27)22-8-9-24(18(3)25(22)28)29-15-19-4-6-20(7-5-19)16-30-21-10-12-26-13-11-21/h4-13,17,28H,14-16H2,1-3H3.
What are the key properties of 1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one?
1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one has a molecular weight of 421.56 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-methyl-4-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 11510036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).