4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid

C42H63NO6Si2 — CID 68583662

IUPAC4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid
SMILESCCCCCCCCC(O[C@@H](C)CCCC[Si](C)(C)O[Si](C)(C)C)C(CCc1ccc(C(=O)O)c(-c2ccc(-c3ccccc3)cc2)c1)[N+](=O)[O-]
InChIInChI=1S/C42H63NO6Si2/c1-8-9-10-11-12-16-22-41(48-33(2)19-17-18-31-51(6,7)49-50(3,4)5)40(43(46)47)30-24-34-23-29-38(42(44)45)39(32-34)37-27-25-36(26-28-37)35-20-14-13-15-21-35/h13-15,20-21,23,25-29,32-33,40-41H,8-12,16-19,22,24,30-31H2,1-7H3,(H,44,45)/t33-,40?,41?/m0/s1
InChIKeySTZKKMCZIYIFGY-UUBKBLJDSA-N
MW734.14 g/mol
LogP12.05
Rot. Bonds24

About 4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid

4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid (PubChem CID 68583662) has the molecular formula C42H63NO6Si2 and a molecular weight of 734.14 g/mol. Its IUPAC name is 4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid
PubChem CID68583662
Molecular FormulaC42H63NO6Si2
Molecular Weight734.14 g/mol
Exact Mass733.42
IUPAC Name4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid
SMILESCCCCCCCCC(O[C@@H](C)CCCC[Si](C)(C)O[Si](C)(C)C)C(CCc1ccc(C(=O)O)c(-c2ccc(-c3ccccc3)cc2)c1)[N+](=O)[O-]
InChIInChI=1S/C42H63NO6Si2/c1-8-9-10-11-12-16-22-41(48-33(2)19-17-18-31-51(6,7)49-50(3,4)5)40(43(46)47)30-24-34-23-29-38(42(44)45)39(32-34)37-27-25-36(26-28-37)35-20-14-13-15-21-35/h13-15,20-21,23,25-29,32-33,40-41H,8-12,16-19,22,24,30-31H2,1-7H3,(H,44,45)/t33-,40?,41?/m0/s1
InChIKeySTZKKMCZIYIFGY-UUBKBLJDSA-N
XLogP12.05
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.14
LogP ≤ 512.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[dimethyl(trimethylsilyloxy)silyl]pentoxy]-2-[4-(4-pentylphenyl)phenyl]benzoic acid
CID 19972164
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
CID 137367489
4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid
CID 67784455
2-(4-octylphenyl)benzoic acid
CID 23035037
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
CID 101024286
(4-hexyl-2-phenylphenyl) hydrogen carbonate
CID 66629329
2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
CID 67915078
2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid
CID 67865739
4-[(2S)-2-hexoxypropanoyl]oxy-2-[4-[4-[(2R)-2-methyloctanoyl]phenyl]phenyl]benzoic acid
CID 67843583
2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid
CID 22991478
2-[3-[dimethyl(trimethylsilyloxy)silyl]propyl]-6-phenylphenol
CID 59202633

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid?
The IUPAC name of 4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid (CID 68583662) is 4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid.
What is the SMILES notation for 4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid?
The canonical SMILES for 4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid is CCCCCCCCC(O[C@@H](C)CCCC[Si](C)(C)O[Si](C)(C)C)C(CCc1ccc(C(=O)O)c(-c2ccc(-c3ccccc3)cc2)c1)[N+](=O)[O-].
What is the InChIKey of 4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid?
The InChIKey is STZKKMCZIYIFGY-UUBKBLJDSA-N. The full InChI is InChI=1S/C42H63NO6Si2/c1-8-9-10-11-12-16-22-41(48-33(2)19-17-18-31-51(6,7)49-50(3,4)5)40(43(46)47)30-24-34-23-29-38(42(44)45)39(32-34)37-27-25-36(26-28-37)35-20-14-13-15-21-35/h13-15,20-21,23,25-29,32-33,40-41H,8-12,16-19,22,24,30-31H2,1-7H3,(H,44,45)/t33-,40?,41?/m0/s1.
What are the key properties of 4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid?
4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid has a molecular weight of 734.14 g/mol, XLogP of 12.05, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-6-[dimethyl(trimethylsilyloxy)silyl]hexan-2-yl]oxy-3-nitrododecyl]-2-(4-phenylphenyl)benzoic acid is sourced from PubChem (CID 68583662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).