[2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane

C28H48F2N2O2Si — CID 172541609

IUPAC[2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
SMILESCc1cc(N2CC(C)(C)N[C@@H]3CCCC[C@@H]32)ccc1OC(F)(F)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C28H48F2N2O2Si/c1-19(2)35(20(3)4,21(5)6)33-18-28(29,30)34-26-15-14-23(16-22(26)7)32-17-27(8,9)31-24-12-10-11-13-25(24)32/h14-16,19-21,24-25,31H,10-13,17-18H2,1-9H3/t24-,25+/m1/s1
InChIKeyMZQHVOFMRKTWCA-RPBOFIJWSA-N
MW510.79 g/mol
LogP7.66
Rot. Bonds9

About [2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane

[2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane (PubChem CID 172541609) has the molecular formula C28H48F2N2O2Si and a molecular weight of 510.79 g/mol. Its IUPAC name is [2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
PubChem CID172541609
Molecular FormulaC28H48F2N2O2Si
Molecular Weight510.79 g/mol
Exact Mass510.35
IUPAC Name[2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
SMILESCc1cc(N2CC(C)(C)N[C@@H]3CCCC[C@@H]32)ccc1OC(F)(F)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C28H48F2N2O2Si/c1-19(2)35(20(3)4,21(5)6)33-18-28(29,30)34-26-15-14-23(16-22(26)7)32-17-27(8,9)31-24-12-10-11-13-25(24)32/h14-16,19-21,24-25,31H,10-13,17-18H2,1-9H3/t24-,25+/m1/s1
InChIKeyMZQHVOFMRKTWCA-RPBOFIJWSA-N
XLogP7.66
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.79
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane?
The IUPAC name of [2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane (CID 172541609) is [2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane.
What is the SMILES notation for [2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane?
The canonical SMILES for [2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane is Cc1cc(N2CC(C)(C)N[C@@H]3CCCC[C@@H]32)ccc1OC(F)(F)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane?
The InChIKey is MZQHVOFMRKTWCA-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H48F2N2O2Si/c1-19(2)35(20(3)4,21(5)6)33-18-28(29,30)34-26-15-14-23(16-22(26)7)32-17-27(8,9)31-24-12-10-11-13-25(24)32/h14-16,19-21,24-25,31H,10-13,17-18H2,1-9H3/t24-,25+/m1/s1.
What are the key properties of [2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane?
[2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane has a molecular weight of 510.79 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 172541609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).