hexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate

C19H21N3O3 — CID 13000706

IUPAChexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C19H21N3O3/c1-2-3-4-7-12-25-19(24)14-10-11-18(23)17(13-14)22-20-15-8-5-6-9-16(15)21-22/h5-6,8-11,13,23H,2-4,7,12H2,1H3
InChIKeyKFNAUBZYRDSEIP-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.86
Rot. Bonds7

About hexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate

hexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate (PubChem CID 13000706) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is hexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate.

Molecular Properties

Compound Namehexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
PubChem CID13000706
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Namehexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C19H21N3O3/c1-2-3-4-7-12-25-19(24)14-10-11-18(23)17(13-14)22-20-15-8-5-6-9-16(15)21-22/h5-6,8-11,13,23H,2-4,7,12H2,1H3
InChIKeyKFNAUBZYRDSEIP-UHFFFAOYSA-N
XLogP3.86
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of hexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate?
The IUPAC name of hexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate (CID 13000706) is hexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate.
What is the SMILES notation for hexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate?
The canonical SMILES for hexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate is CCCCCCOC(=O)c1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of hexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate?
The InChIKey is KFNAUBZYRDSEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-3-4-7-12-25-19(24)14-10-11-18(23)17(13-14)22-20-15-8-5-6-9-16(15)21-22/h5-6,8-11,13,23H,2-4,7,12H2,1H3.
What are the key properties of hexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate?
hexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate has a molecular weight of 339.39 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate is sourced from PubChem (CID 13000706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).