1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate

C16H15N3O5 — CID 153493331

IUPAC1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate
SMILESCOc1ccc(O)c(-n2nc3ccc(C(=O)OC(C)O)cc3n2)c1
InChIInChI=1S/C16H15N3O5/c1-9(20)24-16(22)10-3-5-12-13(7-10)18-19(17-12)14-8-11(23-2)4-6-15(14)21/h3-9,20-21H,1-2H3
InChIKeyRTQGHLYUOFCKSD-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.63
Rot. Bonds4

About 1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate

1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate (PubChem CID 153493331) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate.

Molecular Properties

Compound Name1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate
PubChem CID153493331
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate
SMILESCOc1ccc(O)c(-n2nc3ccc(C(=O)OC(C)O)cc3n2)c1
InChIInChI=1S/C16H15N3O5/c1-9(20)24-16(22)10-3-5-12-13(7-10)18-19(17-12)14-8-11(23-2)4-6-15(14)21/h3-9,20-21H,1-2H3
InChIKeyRTQGHLYUOFCKSD-UHFFFAOYSA-N
XLogP1.63
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate?
The IUPAC name of 1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate (CID 153493331) is 1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate.
What is the SMILES notation for 1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate?
The canonical SMILES for 1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate is COc1ccc(O)c(-n2nc3ccc(C(=O)OC(C)O)cc3n2)c1.
What is the InChIKey of 1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate?
The InChIKey is RTQGHLYUOFCKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-9(20)24-16(22)10-3-5-12-13(7-10)18-19(17-12)14-8-11(23-2)4-6-15(14)21/h3-9,20-21H,1-2H3.
What are the key properties of 1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate?
1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 2-(2-hydroxy-5-methoxyphenyl)benzotriazole-5-carboxylate is sourced from PubChem (CID 153493331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).