[(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate

C47H78N2O5Si — CID 121225615

IUPAC[(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[Si](CC)(CC)CC)OC(=O)CCCc1ccc(/N=N/c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C47H78N2O5Si/c1-6-11-13-14-15-16-17-18-19-20-21-22-23-24-25-29-46(50)52-39-45(40-53-55(8-3,9-4)10-5)54-47(51)30-26-28-42-33-37-44(38-34-42)49-48-43-35-31-41(32-36-43)27-12-7-2/h31-38,45H,6-30,39-40H2,1-5H3/b49-48+/t45-/m1/s1
InChIKeyIDZUXJYZSHQWTM-FRYSEOHJSA-N
MW779.24 g/mol
LogP14.51
Rot. Bonds34

About [(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate

[(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate (PubChem CID 121225615) has the molecular formula C47H78N2O5Si and a molecular weight of 779.24 g/mol. Its IUPAC name is [(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate
PubChem CID121225615
Molecular FormulaC47H78N2O5Si
Molecular Weight779.24 g/mol
Exact Mass778.57
IUPAC Name[(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[Si](CC)(CC)CC)OC(=O)CCCc1ccc(/N=N/c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C47H78N2O5Si/c1-6-11-13-14-15-16-17-18-19-20-21-22-23-24-25-29-46(50)52-39-45(40-53-55(8-3,9-4)10-5)54-47(51)30-26-28-42-33-37-44(38-34-42)49-48-43-35-31-41(32-36-43)27-12-7-2/h31-38,45H,6-30,39-40H2,1-5H3/b49-48+/t45-/m1/s1
InChIKeyIDZUXJYZSHQWTM-FRYSEOHJSA-N
XLogP14.51
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.24
LogP ≤ 514.51
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-phenyldiazenylphenyl)butanoyloxy]-3-triethylsilyloxypropyl] octanoate
CID 121225611
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] nonadecanoate
CID 131778331
[(2S)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] tetradecanoate
CID 131805386
[(2S)-2-dodecanoyloxy-3-pentadecanoyloxypropyl] docosanoate
CID 131809390
(3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate
CID 138295775
1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate
CID 87173362
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
CID 131779450
[(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131803388
[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate
CID 131806569
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] tetradecanoate
CID 131807412
(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165247209
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate?
The IUPAC name of [(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate (CID 121225615) is [(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate?
The canonical SMILES for [(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[Si](CC)(CC)CC)OC(=O)CCCc1ccc(/N=N/c2ccc(CCCC)cc2)cc1.
What is the InChIKey of [(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate?
The InChIKey is IDZUXJYZSHQWTM-FRYSEOHJSA-N. The full InChI is InChI=1S/C47H78N2O5Si/c1-6-11-13-14-15-16-17-18-19-20-21-22-23-24-25-29-46(50)52-39-45(40-53-55(8-3,9-4)10-5)54-47(51)30-26-28-42-33-37-44(38-34-42)49-48-43-35-31-41(32-36-43)27-12-7-2/h31-38,45H,6-30,39-40H2,1-5H3/b49-48+/t45-/m1/s1.
What are the key properties of [(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate?
[(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate has a molecular weight of 779.24 g/mol, XLogP of 14.51, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[4-[4-[(4-butylphenyl)diazenyl]phenyl]butanoyloxy]-3-triethylsilyloxypropyl] octadecanoate is sourced from PubChem (CID 121225615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).