7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one

C28H20ClNO3S — CID 23644950

IUPAC7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C28H20ClNO3S/c29-22-8-6-19(7-9-22)17-32-23-10-11-24-25(16-23)33-28(34-18-20-12-14-30-15-13-20)26(27(24)31)21-4-2-1-3-5-21/h1-16H,17-18H2
InChIKeyLEYBKFXEHCZKJW-UHFFFAOYSA-N
MW485.99 g/mol
LogP7.38
Rot. Bonds7

About 7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one

7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (PubChem CID 23644950) has the molecular formula C28H20ClNO3S and a molecular weight of 485.99 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
PubChem CID23644950
Molecular FormulaC28H20ClNO3S
Molecular Weight485.99 g/mol
Exact Mass485.09
IUPAC Name7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C28H20ClNO3S/c29-22-8-6-19(7-9-22)17-32-23-10-11-24-25(16-23)33-28(34-18-20-12-14-30-15-13-20)26(27(24)31)21-4-2-1-3-5-21/h1-16H,17-18H2
InChIKeyLEYBKFXEHCZKJW-UHFFFAOYSA-N
XLogP7.38
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The IUPAC name of 7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (CID 23644950) is 7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The canonical SMILES for 7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc(Cl)cc3)ccc12.
What is the InChIKey of 7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The InChIKey is LEYBKFXEHCZKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNO3S/c29-22-8-6-19(7-9-22)17-32-23-10-11-24-25(16-23)33-28(34-18-20-12-14-30-15-13-20)26(27(24)31)21-4-2-1-3-5-21/h1-16H,17-18H2.
What are the key properties of 7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one has a molecular weight of 485.99 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is sourced from PubChem (CID 23644950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).