4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile

C72H131BrN2O8Si2 — CID 163699192

IUPAC4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[Si](C)(C)C(C)(C)C.CCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(C#N)c(OC)c1.COc1cc(CBr)ccc1C#N
InChIInChI=1S/C36H65NO4Si.C27H58O3Si.C9H8BrNO/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39-30-34(31-41-42(6,7)36(2,3)4)40-29-32-24-25-33(28-37)35(27-32)38-5;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-24-26(28)25-30-31(5,6)27(2,3)4;1-12-9-4-7(5-10)2-3-8(9)6-11/h24-25,27,34H,8-23,26,29-31H2,1-7H3;26,28H,7-25H2,1-6H3;2-4H,5H2,1H3/t34-;26-;/m11./s1
InChIKeyJZNCDSXCPFCTPY-DACDOLGASA-N
MW1288.92 g/mol
LogP21.86
Rot. Bonds50

About 4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile

4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile (PubChem CID 163699192) has the molecular formula C72H131BrN2O8Si2 and a molecular weight of 1288.92 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile
PubChem CID163699192
Molecular FormulaC72H131BrN2O8Si2
Molecular Weight1288.92 g/mol
Exact Mass1286.86
IUPAC Name4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[Si](C)(C)C(C)(C)C.CCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(C#N)c(OC)c1.COc1cc(CBr)ccc1C#N
InChIInChI=1S/C36H65NO4Si.C27H58O3Si.C9H8BrNO/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39-30-34(31-41-42(6,7)36(2,3)4)40-29-32-24-25-33(28-37)35(27-32)38-5;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-24-26(28)25-30-31(5,6)27(2,3)4;1-12-9-4-7(5-10)2-3-8(9)6-11/h24-25,27,34H,8-23,26,29-31H2,1-7H3;26,28H,7-25H2,1-6H3;2-4H,5H2,1H3/t34-;26-;/m11./s1
InChIKeyJZNCDSXCPFCTPY-DACDOLGASA-N
XLogP21.86
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds50
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001288.92
LogP ≤ 521.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile with MolForge

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Related Compounds

5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile
CID 164705065
tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane
CID 163751695
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol
CID 175428188
2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831326
4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile
CID 170082022
(2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol
CID 162685942
5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile
CID 167021987
4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
[(1R,3S,4R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-3-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 174043574
[4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite
CID 167477728
4-(bromomethyl)-2-hexoxy-1-methoxybenzene
CID 43141756

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile?
The IUPAC name of 4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile (CID 163699192) is 4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile is CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[Si](C)(C)C(C)(C)C.CCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(C#N)c(OC)c1.COc1cc(CBr)ccc1C#N.
What is the InChIKey of 4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile?
The InChIKey is JZNCDSXCPFCTPY-DACDOLGASA-N. The full InChI is InChI=1S/C36H65NO4Si.C27H58O3Si.C9H8BrNO/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39-30-34(31-41-42(6,7)36(2,3)4)40-29-32-24-25-33(28-37)35(27-32)38-5;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-24-26(28)25-30-31(5,6)27(2,3)4;1-12-9-4-7(5-10)2-3-8(9)6-11/h24-25,27,34H,8-23,26,29-31H2,1-7H3;26,28H,7-25H2,1-6H3;2-4H,5H2,1H3/t34-;26-;/m11./s1.
What are the key properties of 4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile?
4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile has a molecular weight of 1288.92 g/mol, XLogP of 21.86, 50 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 163699192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).