[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate

C27H37N3O3 — CID 155047823

IUPAC[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate
SMILESCCCC(C(O)C(CCOC(=O)CCc1ccccc1)n1nc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C27H37N3O3/c1-5-11-21(27(2,3)4)26(32)24(30-28-22-14-9-10-15-23(22)29-30)18-19-33-25(31)17-16-20-12-7-6-8-13-20/h6-10,12-15,21,24,26,32H,5,11,16-19H2,1-4H3
InChIKeyYASPYEMCIRHZEC-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.36
Rot. Bonds11

About [3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate

[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate (PubChem CID 155047823) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is [3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate
PubChem CID155047823
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate
SMILESCCCC(C(O)C(CCOC(=O)CCc1ccccc1)n1nc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C27H37N3O3/c1-5-11-21(27(2,3)4)26(32)24(30-28-22-14-9-10-15-23(22)29-30)18-19-33-25(31)17-16-20-12-7-6-8-13-20/h6-10,12-15,21,24,26,32H,5,11,16-19H2,1-4H3
InChIKeyYASPYEMCIRHZEC-UHFFFAOYSA-N
XLogP5.36
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-methylnonyl 3-phenylpropanoate
CID 129279386
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
4-[tert-butyl(dimethyl)silyl]oxybutyl 3-phenylpropanoate
CID 11688619
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
2-bromoethyl 3-phenylpropanoate
CID 101450584
2-chloroethyl 3-phenylpropanoate
CID 13096483
3-(propylamino)propyl 3-phenylpropanoate
CID 82532717
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336
4-phenylbutyl butanoate
CID 59678642
2-phenylethyl 4-methylpentanoate
CID 69256004
2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate
CID 162120236
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275

Frequently Asked Questions

What is the IUPAC name of [3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate?
The IUPAC name of [3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate (CID 155047823) is [3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate.
What is the SMILES notation for [3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate?
The canonical SMILES for [3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate is CCCC(C(O)C(CCOC(=O)CCc1ccccc1)n1nc2ccccc2n1)C(C)(C)C.
What is the InChIKey of [3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate?
The InChIKey is YASPYEMCIRHZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-5-11-21(27(2,3)4)26(32)24(30-28-22-14-9-10-15-23(22)29-30)18-19-33-25(31)17-16-20-12-7-6-8-13-20/h6-10,12-15,21,24,26,32H,5,11,16-19H2,1-4H3.
What are the key properties of [3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate?
[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate has a molecular weight of 451.61 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyoctyl] 3-phenylpropanoate is sourced from PubChem (CID 155047823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).