1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one

C39H49NO5SSi — CID 161163838

IUPAC1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one
SMILESCc1noc(-c2ccc(-c3ccc(C4(CC(=O)CS(C)(=O)=O)CC4)cc3)cc2)c1C(CCCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H49NO5SSi/c1-28-36(35(45-47(6,7)38(2,3)4)15-11-14-29-12-9-8-10-13-29)37(44-40-28)32-18-16-30(17-19-32)31-20-22-33(23-21-31)39(24-25-39)26-34(41)27-46(5,42)43/h8-10,12-13,16-23,35H,11,14-15,24-27H2,1-7H3
InChIKeyUQGRENQGOXPRPJ-UHFFFAOYSA-N
MW671.98 g/mol
LogP9.44
Rot. Bonds14

About 1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one

1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one (PubChem CID 161163838) has the molecular formula C39H49NO5SSi and a molecular weight of 671.98 g/mol. Its IUPAC name is 1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one
PubChem CID161163838
Molecular FormulaC39H49NO5SSi
Molecular Weight671.98 g/mol
Exact Mass671.31
IUPAC Name1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one
SMILESCc1noc(-c2ccc(-c3ccc(C4(CC(=O)CS(C)(=O)=O)CC4)cc3)cc2)c1C(CCCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H49NO5SSi/c1-28-36(35(45-47(6,7)38(2,3)4)15-11-14-29-12-9-8-10-13-29)37(44-40-28)32-18-16-30(17-19-32)31-20-22-33(23-21-31)39(24-25-39)26-34(41)27-46(5,42)43/h8-10,12-13,16-23,35H,11,14-15,24-27H2,1-7H3
InChIKeyUQGRENQGOXPRPJ-UHFFFAOYSA-N
XLogP9.44
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.98
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one?
The IUPAC name of 1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one (CID 161163838) is 1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one.
What is the SMILES notation for 1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one?
The canonical SMILES for 1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one is Cc1noc(-c2ccc(-c3ccc(C4(CC(=O)CS(C)(=O)=O)CC4)cc3)cc2)c1C(CCCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one?
The InChIKey is UQGRENQGOXPRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO5SSi/c1-28-36(35(45-47(6,7)38(2,3)4)15-11-14-29-12-9-8-10-13-29)37(44-40-28)32-18-16-30(17-19-32)31-20-22-33(23-21-31)39(24-25-39)26-34(41)27-46(5,42)43/h8-10,12-13,16-23,35H,11,14-15,24-27H2,1-7H3.
What are the key properties of 1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one?
1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one has a molecular weight of 671.98 g/mol, XLogP of 9.44, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[4-[4-[1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]-3-methylsulfonylpropan-2-one is sourced from PubChem (CID 161163838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).