2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one

C30H24O4S — CID 11213800

IUPAC2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one
SMILESCOc1ccc(-c2c(SCc3ccccc3)oc3cc(OCc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C30H24O4S/c1-32-24-14-12-23(13-15-24)28-29(31)26-17-16-25(33-19-21-8-4-2-5-9-21)18-27(26)34-30(28)35-20-22-10-6-3-7-11-22/h2-18H,19-20H2,1H3
InChIKeyXNXMLBOPVMDDFR-UHFFFAOYSA-N
MW480.59 g/mol
LogP7.34
Rot. Bonds8

About 2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one

2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one (PubChem CID 11213800) has the molecular formula C30H24O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one
PubChem CID11213800
Molecular FormulaC30H24O4S
Molecular Weight480.59 g/mol
Exact Mass480.14
IUPAC Name2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one
SMILESCOc1ccc(-c2c(SCc3ccccc3)oc3cc(OCc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C30H24O4S/c1-32-24-14-12-23(13-15-24)28-29(31)26-17-16-25(33-19-21-8-4-2-5-9-21)18-27(26)34-30(28)35-20-22-10-6-3-7-11-22/h2-18H,19-20H2,1H3
InChIKeyXNXMLBOPVMDDFR-UHFFFAOYSA-N
XLogP7.34
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ipriflavone
CID 3747
Amentoflavone
CID 5281600
5,7-Dimethoxyflavone
CID 88881
Ginkgetin
CID 5271805
5,7,4'-Trimethoxyflavone
CID 79730
Osajin
CID 95168
Bilobetin
CID 5315459
Glabrone
CID 5317652
Agathisflavone
CID 5281599
7-Methoxy-2-methylisoflavone
CID 354368
7-(Acetyloxy)-2-methyl-3-phenyl-4H-1-benzopyran-4-one
CID 268208
Sciadopitysin
CID 5281696

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one?
The IUPAC name of 2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one (CID 11213800) is 2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one is COc1ccc(-c2c(SCc3ccccc3)oc3cc(OCc4ccccc4)ccc3c2=O)cc1.
What is the InChIKey of 2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one?
The InChIKey is XNXMLBOPVMDDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O4S/c1-32-24-14-12-23(13-15-24)28-29(31)26-17-16-25(33-19-21-8-4-2-5-9-21)18-27(26)34-30(28)35-20-22-10-6-3-7-11-22/h2-18H,19-20H2,1H3.
What are the key properties of 2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one?
2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one has a molecular weight of 480.59 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one is sourced from PubChem (CID 11213800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).