tert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane

C32H50O4SSi — CID 22032996

IUPACtert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCOCCCCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C32H50O4SSi/c1-31(2,3)38(7,8)36-22-11-9-10-20-35-21-12-13-29-28-19-18-27(34-6)23-30(28)37-24-32(29,4)25-14-16-26(33-5)17-15-25/h14-19,23,29H,9-13,20-22,24H2,1-8H3
InChIKeyDTRYDWNTXJPGHP-UHFFFAOYSA-N
MW558.90 g/mol
LogP8.84
Rot. Bonds14

About tert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane

tert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane (PubChem CID 22032996) has the molecular formula C32H50O4SSi and a molecular weight of 558.90 g/mol. Its IUPAC name is tert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane
PubChem CID22032996
Molecular FormulaC32H50O4SSi
Molecular Weight558.90 g/mol
Exact Mass558.32
IUPAC Nametert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCOCCCCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C32H50O4SSi/c1-31(2,3)38(7,8)36-22-11-9-10-20-35-21-12-13-29-28-19-18-27(34-6)23-30(28)37-24-32(29,4)25-14-16-26(33-5)17-15-25/h14-19,23,29H,9-13,20-22,24H2,1-8H3
InChIKeyDTRYDWNTXJPGHP-UHFFFAOYSA-N
XLogP8.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane (CID 22032996) is tert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane is COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCOCCCCCO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane?
The InChIKey is DTRYDWNTXJPGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O4SSi/c1-31(2,3)38(7,8)36-22-11-9-10-20-35-21-12-13-29-28-19-18-27(34-6)23-30(28)37-24-32(29,4)25-14-16-26(33-5)17-15-25/h14-19,23,29H,9-13,20-22,24H2,1-8H3.
What are the key properties of tert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane?
tert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane has a molecular weight of 558.90 g/mol, XLogP of 8.84, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[3-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]propoxy]pentoxy]-dimethylsilane is sourced from PubChem (CID 22032996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).