1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one

C27H41NO4Si — CID 71583171

IUPAC1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
SMILESCC[Si](CC)(c1ccc(NC[C@@H](O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C27H41NO4Si/c1-8-33(9-2,22-10-12-24(19(3)14-22)28-16-21(30)17-29)23-11-13-25(20(4)15-23)32-18-26(31)27(5,6)7/h10-15,21,28-30H,8-9,16-18H2,1-7H3/t21-/m1/s1
InChIKeyFFSVQDBMTFYZIA-OAQYLSRUSA-N
MW471.71 g/mol
LogP3.67
Rot. Bonds11

About 1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one

1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one (PubChem CID 71583171) has the molecular formula C27H41NO4Si and a molecular weight of 471.71 g/mol. Its IUPAC name is 1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
PubChem CID71583171
Molecular FormulaC27H41NO4Si
Molecular Weight471.71 g/mol
Exact Mass471.28
IUPAC Name1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
SMILESCC[Si](CC)(c1ccc(NC[C@@H](O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C27H41NO4Si/c1-8-33(9-2,22-10-12-24(19(3)14-22)28-16-21(30)17-29)23-11-13-25(20(4)15-23)32-18-26(31)27(5,6)7/h10-15,21,28-30H,8-9,16-18H2,1-7H3/t21-/m1/s1
InChIKeyFFSVQDBMTFYZIA-OAQYLSRUSA-N
XLogP3.67
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.71
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 57433071
3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol
CID 168595342
3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol
CID 168594810
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide
CID 11353120
1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
CID 168597111
3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one
CID 143054655
[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 10479091
3-(5-bromo-2-ethoxyanilino)propane-1,2-diol
CID 168596387
ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate
CID 168596818

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one (CID 71583171) is 1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one is CC[Si](CC)(c1ccc(NC[C@@H](O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of 1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The InChIKey is FFSVQDBMTFYZIA-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H41NO4Si/c1-8-33(9-2,22-10-12-24(19(3)14-22)28-16-21(30)17-29)23-11-13-25(20(4)15-23)32-18-26(31)27(5,6)7/h10-15,21,28-30H,8-9,16-18H2,1-7H3/t21-/m1/s1.
What are the key properties of 1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one has a molecular weight of 471.71 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 71583171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).