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

C28H20FNO3S — CID 23644948

IUPAC7-[(4-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc(F)cc3)ccc12
InChIInChI=1S/C28H20FNO3S/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
InChIKeyRRSPDILWKCVZFN-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.87
Rot. Bonds7

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

7-[(4-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (PubChem CID 23644948) has the molecular formula C28H20FNO3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
PubChem CID23644948
Molecular FormulaC28H20FNO3S
Molecular Weight469.54 g/mol
Exact Mass469.11
IUPAC Name7-[(4-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc(F)cc3)ccc12
InChIInChI=1S/C28H20FNO3S/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
InChIKeyRRSPDILWKCVZFN-UHFFFAOYSA-N
XLogP6.87
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(benzyloxy)-3-phenyl-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 10026826
7-hydroxy-3-(4-methoxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 10069029
7-hydroxy-3-(4-hydroxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 10317448
7-Methoxy-3-phenyl-2-[(4-pyridylmethyl)thio]-4H-1-benzopyran-4-one
CID 11153057
7-Hydroxy-3-phenyl-2-[(4-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11164320
7-Methoxy-3-phenyl-2-[(3-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11164739
7-methoxy-3-(4-methylphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 11176755
3-(4-Methoxyphenyl)-7-(phenylmethoxy)-2-[(4-pyridylmethyl)thio]4H-1-benzopyran-4-one
CID 11179136
7-methoxy-3-(4-methoxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 11246736
7-Hydroxy-3-phenyl-2-[(3-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11417114
1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5720628
Dilmefone
CID 6445006

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The IUPAC name of 7-[(4-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (CID 23644948) is 7-[(4-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.
What is the SMILES notation for 7-[(4-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The canonical SMILES for 7-[(4-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc(F)cc3)ccc12.
What is the InChIKey of 7-[(4-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The InChIKey is RRSPDILWKCVZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FNO3S/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-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
7-[(4-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one has a molecular weight of 469.54 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is sourced from PubChem (CID 23644948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).