2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone

C37H44O5SSi — CID 20734909

IUPAC2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone
SMILESCc1cc(OCc2ccccc2)cc(O)c1SC(C(=O)c1ccc(O)cc1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C37H44O5SSi/c1-24(2)44(25(3)4,26(5)6)42-32-19-15-30(16-20-32)37(35(40)29-13-17-31(38)18-14-29)43-36-27(7)21-33(22-34(36)39)41-23-28-11-9-8-10-12-28/h8-22,24-26,37-39H,23H2,1-7H3
InChIKeyKSHGZBLQDJIWTH-UHFFFAOYSA-N
MW628.91 g/mol
LogP10.26
Rot. Bonds13

About 2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone

2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone (PubChem CID 20734909) has the molecular formula C37H44O5SSi and a molecular weight of 628.91 g/mol. Its IUPAC name is 2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone.

Molecular Properties

Compound Name2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone
PubChem CID20734909
Molecular FormulaC37H44O5SSi
Molecular Weight628.91 g/mol
Exact Mass628.27
IUPAC Name2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone
SMILESCc1cc(OCc2ccccc2)cc(O)c1SC(C(=O)c1ccc(O)cc1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C37H44O5SSi/c1-24(2)44(25(3)4,26(5)6)42-32-19-15-30(16-20-32)37(35(40)29-13-17-31(38)18-14-29)43-36-27(7)21-33(22-34(36)39)41-23-28-11-9-8-10-12-28/h8-22,24-26,37-39H,23H2,1-7H3
InChIKeyKSHGZBLQDJIWTH-UHFFFAOYSA-N
XLogP10.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.91
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone?
The IUPAC name of 2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone (CID 20734909) is 2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone.
What is the SMILES notation for 2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone?
The canonical SMILES for 2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone is Cc1cc(OCc2ccccc2)cc(O)c1SC(C(=O)c1ccc(O)cc1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of 2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone?
The InChIKey is KSHGZBLQDJIWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O5SSi/c1-24(2)44(25(3)4,26(5)6)42-32-19-15-30(16-20-32)37(35(40)29-13-17-31(38)18-14-29)43-36-27(7)21-33(22-34(36)39)41-23-28-11-9-8-10-12-28/h8-22,24-26,37-39H,23H2,1-7H3.
What are the key properties of 2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone?
2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone has a molecular weight of 628.91 g/mol, XLogP of 10.26, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone is sourced from PubChem (CID 20734909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).