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

C34H25NO3S — CID 23644951

IUPAC3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc(-c4ccccc4)cc3)ccc12
InChIInChI=1S/C34H25NO3S/c36-33-30-16-15-29(37-22-24-11-13-27(14-12-24)26-7-3-1-4-8-26)21-31(30)38-34(32(33)28-9-5-2-6-10-28)39-23-25-17-19-35-20-18-25/h1-21H,22-23H2
InChIKeyZUCARDAJOVLPMS-UHFFFAOYSA-N
MW527.65 g/mol
LogP8.39
Rot. Bonds8

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

3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (PubChem CID 23644951) has the molecular formula C34H25NO3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.

Molecular Properties

Compound Name3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
PubChem CID23644951
Molecular FormulaC34H25NO3S
Molecular Weight527.65 g/mol
Exact Mass527.16
IUPAC Name3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc(-c4ccccc4)cc3)ccc12
InChIInChI=1S/C34H25NO3S/c36-33-30-16-15-29(37-22-24-11-13-27(14-12-24)26-7-3-1-4-8-26)21-31(30)38-34(32(33)28-9-5-2-6-10-28)39-23-25-17-19-35-20-18-25/h1-21H,22-23H2
InChIKeyZUCARDAJOVLPMS-UHFFFAOYSA-N
XLogP8.39
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The IUPAC name of 3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (CID 23644951) is 3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.
What is the SMILES notation for 3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The canonical SMILES for 3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc(-c4ccccc4)cc3)ccc12.
What is the InChIKey of 3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The InChIKey is ZUCARDAJOVLPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NO3S/c36-33-30-16-15-29(37-22-24-11-13-27(14-12-24)26-7-3-1-4-8-26)21-31(30)38-34(32(33)28-9-5-2-6-10-28)39-23-25-17-19-35-20-18-25/h1-21H,22-23H2.
What are the key properties of 3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one has a molecular weight of 527.65 g/mol, XLogP of 8.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-[(4-phenylphenyl)methoxy]-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is sourced from PubChem (CID 23644951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).