[(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate

C33H50N2O5Si — CID 121225611

IUPAC[(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate
SMILESCCCCCCCC(=O)OC[C@H](CO[Si](CC)(CC)CC)OC(=O)CCCc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C33H50N2O5Si/c1-5-9-10-11-15-20-32(36)38-26-31(27-39-41(6-2,7-3)8-4)40-33(37)21-16-17-28-22-24-30(25-23-28)35-34-29-18-13-12-14-19-29/h12-14,18-19,22-25,31H,5-11,15-17,20-21,26-27H2,1-4H3/b35-34+/t31-/m1/s1
InChIKeyRXXCFTBGWRBCFU-XPUFJXRBSA-N
MW582.86 g/mol
LogP9.26
Rot. Bonds21

About [(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate

[(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate (PubChem CID 121225611) has the molecular formula C33H50N2O5Si and a molecular weight of 582.86 g/mol. Its IUPAC name is [(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate.

Molecular Properties

Compound Name[(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate
PubChem CID121225611
Molecular FormulaC33H50N2O5Si
Molecular Weight582.86 g/mol
Exact Mass582.35
IUPAC Name[(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate
SMILESCCCCCCCC(=O)OC[C@H](CO[Si](CC)(CC)CC)OC(=O)CCCc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C33H50N2O5Si/c1-5-9-10-11-15-20-32(36)38-26-31(27-39-41(6-2,7-3)8-4)40-33(37)21-16-17-28-22-24-30(25-23-28)35-34-29-18-13-12-14-19-29/h12-14,18-19,22-25,31H,5-11,15-17,20-21,26-27H2,1-4H3/b35-34+/t31-/m1/s1
InChIKeyRXXCFTBGWRBCFU-XPUFJXRBSA-N
XLogP9.26
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.86
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate
CID 121225615
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2S)-1-dodecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131804520
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hexatriacontanoate
CID 165269843
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate
CID 138163247
[(2S)-3-decanoyloxy-2-octanoyloxypropyl] tridecanoate
CID 131779328
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) octacosanoate
CID 165219231
(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
CID 3085368
(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
CID 132975205
[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
CID 131778910
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) tricosanoate
CID 165280255

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate?
The IUPAC name of [(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate (CID 121225611) is [(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate.
What is the SMILES notation for [(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate?
The canonical SMILES for [(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate is CCCCCCCC(=O)OC[C@H](CO[Si](CC)(CC)CC)OC(=O)CCCc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate?
The InChIKey is RXXCFTBGWRBCFU-XPUFJXRBSA-N. The full InChI is InChI=1S/C33H50N2O5Si/c1-5-9-10-11-15-20-32(36)38-26-31(27-39-41(6-2,7-3)8-4)40-33(37)21-16-17-28-22-24-30(25-23-28)35-34-29-18-13-12-14-19-29/h12-14,18-19,22-25,31H,5-11,15-17,20-21,26-27H2,1-4H3/b35-34+/t31-/m1/s1.
What are the key properties of [(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate?
[(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate has a molecular weight of 582.86 g/mol, XLogP of 9.26, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[4-(4-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate is sourced from PubChem (CID 121225611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).