[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane

C23H31BF3O4Si- — CID 135033111

IUPAC[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane
SMILESCOc1ccc(C(O[Si](C)(C)C)[B-]2(c3ccc(C(F)(F)F)cc3)OCC(C)(C)CO2)cc1
InChIInChI=1S/C23H31BF3O4Si/c1-22(2)15-29-24(30-16-22,19-11-9-18(10-12-19)23(25,26)27)21(31-32(4,5)6)17-7-13-20(28-3)14-8-17/h7-14,21H,15-16H2,1-6H3/q-1
InChIKeyUMGYERNWPSIGTF-UHFFFAOYSA-N
MW467.39 g/mol
LogP5.57
Rot. Bonds6

About [[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane

[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane (PubChem CID 135033111) has the molecular formula C23H31BF3O4Si- and a molecular weight of 467.39 g/mol. Its IUPAC name is [[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane.

Molecular Properties

Compound Name[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane
PubChem CID135033111
Molecular FormulaC23H31BF3O4Si-
Molecular Weight467.39 g/mol
Exact Mass467.20
IUPAC Name[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane
SMILESCOc1ccc(C(O[Si](C)(C)C)[B-]2(c3ccc(C(F)(F)F)cc3)OCC(C)(C)CO2)cc1
InChIInChI=1S/C23H31BF3O4Si/c1-22(2)15-29-24(30-16-22,19-11-9-18(10-12-19)23(25,26)27)21(31-32(4,5)6)17-7-13-20(28-3)14-8-17/h7-14,21H,15-16H2,1-6H3/q-1
InChIKeyUMGYERNWPSIGTF-UHFFFAOYSA-N
XLogP5.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.39
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Silane, [(4-methoxyphenyl)methoxy]trimethyl-
CID 523274
alpha-(Difluoromethylene)-4-methoxybenzyloxytrimethylsilane
CID 11436832
1-(Trimethylsilyloxy)-1-(4-methoxyphenyl)-2,2,2-trifluoroethane
CID 85812397
1-(Trifluoromethoxy)-4-[[4-(trifluoromethoxy)phenyl]methoxymethyl]benzene
CID 91163693
Silane, dimethyldi(4-methoxybenzyloxy)-
CID 11078110
tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane
CID 11071453
4-Methoxy-3-fluorobenzyl ether
CID 129732963
[2,2-Difluoro-1,3-bis[(4-methoxyphenyl)methoxymethyl]cyclopropyl]-trimethylsilane
CID 134931614
tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane
CID 134950613
[(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methoxy]-trimethylsilane
CID 135033112
1-[(Z)-1-(1,1-difluoroprop-2-enoxy)-2-(4-methoxyphenyl)ethenyl]-4-methoxybenzene
CID 162419475
4,4'-((((2R,3R,4S)-3-(benzyloxy)-4-fluoro-4-(trifluoromethyl)hex-5-ene-1,2-diyl)bis(oxy))bis(methylene))bis(methoxybenzene)
CID 165415758

Frequently Asked Questions

What is the IUPAC name of [[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane?
The IUPAC name of [[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane (CID 135033111) is [[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane.
What is the SMILES notation for [[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane?
The canonical SMILES for [[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane is COc1ccc(C(O[Si](C)(C)C)[B-]2(c3ccc(C(F)(F)F)cc3)OCC(C)(C)CO2)cc1.
What is the InChIKey of [[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane?
The InChIKey is UMGYERNWPSIGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BF3O4Si/c1-22(2)15-29-24(30-16-22,19-11-9-18(10-12-19)23(25,26)27)21(31-32(4,5)6)17-7-13-20(28-3)14-8-17/h7-14,21H,15-16H2,1-6H3/q-1.
What are the key properties of [[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane?
[[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane has a molecular weight of 467.39 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxa-2-boranuidacyclohex-2-yl]-(4-methoxyphenyl)methoxy]-trimethylsilane is sourced from PubChem (CID 135033111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).