4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol

C23H27N3O3 — CID 158191256

IUPAC4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol
SMILESOc1ccc(-c2cc(OCC3CCCC3)c3nnn(C4CCCCO4)c3c2)cc1
InChIInChI=1S/C23H27N3O3/c27-19-10-8-17(9-11-19)18-13-20-23(21(14-18)29-15-16-5-1-2-6-16)24-25-26(20)22-7-3-4-12-28-22/h8-11,13-14,16,22,27H,1-7,12,15H2
InChIKeyIZYPTSMIOWRCOC-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.07
Rot. Bonds5

About 4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol

4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol (PubChem CID 158191256) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol.

Molecular Properties

Compound Name4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol
PubChem CID158191256
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol
SMILESOc1ccc(-c2cc(OCC3CCCC3)c3nnn(C4CCCCO4)c3c2)cc1
InChIInChI=1S/C23H27N3O3/c27-19-10-8-17(9-11-19)18-13-20-23(21(14-18)29-15-16-5-1-2-6-16)24-25-26(20)22-7-3-4-12-28-22/h8-11,13-14,16,22,27H,1-7,12,15H2
InChIKeyIZYPTSMIOWRCOC-UHFFFAOYSA-N
XLogP5.07
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol?
The IUPAC name of 4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol (CID 158191256) is 4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol.
What is the SMILES notation for 4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol?
The canonical SMILES for 4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol is Oc1ccc(-c2cc(OCC3CCCC3)c3nnn(C4CCCCO4)c3c2)cc1.
What is the InChIKey of 4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol?
The InChIKey is IZYPTSMIOWRCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-19-10-8-17(9-11-19)18-13-20-23(21(14-18)29-15-16-5-1-2-6-16)24-25-26(20)22-7-3-4-12-28-22/h8-11,13-14,16,22,27H,1-7,12,15H2.
What are the key properties of 4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol?
4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol has a molecular weight of 393.49 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclopentylmethoxy)-3-(oxan-2-yl)benzotriazol-5-yl]phenol is sourced from PubChem (CID 158191256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).