3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol

C28H33N3O3 — CID 3786477

IUPAC3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol
SMILESCCCCOC(CC(Oc1ccccc1)(n1nnc2ccccc21)C(C)(C)O)c1ccccc1
InChIInChI=1S/C28H33N3O3/c1-4-5-20-33-26(22-14-8-6-9-15-22)21-28(27(2,3)32,34-23-16-10-7-11-17-23)31-25-19-13-12-18-24(25)29-30-31/h6-19,26,32H,4-5,20-21H2,1-3H3
InChIKeyPKPSSOFPRFUESP-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.88
Rot. Bonds11

About 3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol

3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol (PubChem CID 3786477) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol
PubChem CID3786477
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol
SMILESCCCCOC(CC(Oc1ccccc1)(n1nnc2ccccc21)C(C)(C)O)c1ccccc1
InChIInChI=1S/C28H33N3O3/c1-4-5-20-33-26(22-14-8-6-9-15-22)21-28(27(2,3)32,34-23-16-10-7-11-17-23)31-25-19-13-12-18-24(25)29-30-31/h6-19,26,32H,4-5,20-21H2,1-3H3
InChIKeyPKPSSOFPRFUESP-UHFFFAOYSA-N
XLogP5.88
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one
CID 3767710
[1-(benzotriazol-1-yl)-1-phenoxybut-3-enyl]-decyl-dimethylsilane
CID 134997894
1-(1,1-diethoxy-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 5132852
1-(1-phenoxyhexyl)benzotriazole
CID 3453762
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137
1-(2-methyl-3-phenylsulfanylheptan-3-yl)benzotriazole
CID 3803458
1-[2-(benzotriazol-2-yl)propan-2-yl]benzotriazole
CID 4311537
1-pentoxypropylbenzene
CID 57033372
1-(2-methoxy-2-phenylethyl)benzotriazole
CID 3740185
[benzotriazol-1-yl(phenyl)methyl]-tributylstannane
CID 3746336
3-butoxy-3-phenylpropan-1-amine
CID 114998461
1,3-dibutoxybutylbenzene
CID 22372610

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol?
The IUPAC name of 3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol (CID 3786477) is 3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol.
What is the SMILES notation for 3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol?
The canonical SMILES for 3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol is CCCCOC(CC(Oc1ccccc1)(n1nnc2ccccc21)C(C)(C)O)c1ccccc1.
What is the InChIKey of 3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol?
The InChIKey is PKPSSOFPRFUESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-4-5-20-33-26(22-14-8-6-9-15-22)21-28(27(2,3)32,34-23-16-10-7-11-17-23)31-25-19-13-12-18-24(25)29-30-31/h6-19,26,32H,4-5,20-21H2,1-3H3.
What are the key properties of 3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol?
3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol has a molecular weight of 459.59 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-5-butoxy-2-methyl-3-phenoxy-5-phenylpentan-2-ol is sourced from PubChem (CID 3786477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).