3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one

C28H21NO3S — CID 10026826

IUPAC3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C28H21NO3S/c30-27-24-12-11-23(31-18-20-7-3-1-4-8-20)17-25(24)32-28(26(27)22-9-5-2-6-10-22)33-19-21-13-15-29-16-14-21/h1-17H,18-19H2
InChIKeyLETKTNKPQWCFSX-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.73
Rot. Bonds7

About 3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one

3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (PubChem CID 10026826) has the molecular formula C28H21NO3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.

Molecular Properties

Compound Name3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
PubChem CID10026826
Molecular FormulaC28H21NO3S
Molecular Weight451.55 g/mol
Exact Mass451.12
IUPAC Name3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C28H21NO3S/c30-27-24-12-11-23(31-18-20-7-3-1-4-8-20)17-25(24)32-28(26(27)22-9-5-2-6-10-22)33-19-21-13-15-29-16-14-21/h1-17H,18-19H2
InChIKeyLETKTNKPQWCFSX-UHFFFAOYSA-N
XLogP6.73
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The IUPAC name of 3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (CID 10026826) is 3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.
What is the SMILES notation for 3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The canonical SMILES for 3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccccc3)ccc12.
What is the InChIKey of 3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The InChIKey is LETKTNKPQWCFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO3S/c30-27-24-12-11-23(31-18-20-7-3-1-4-8-20)17-25(24)32-28(26(27)22-9-5-2-6-10-22)33-19-21-13-15-29-16-14-21/h1-17H,18-19H2.
What are the key properties of 3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one has a molecular weight of 451.55 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-phenylmethoxy-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is sourced from PubChem (CID 10026826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).