5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid

C19H19N3O4 — CID 54369861

IUPAC5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid
SMILESCc1ccc(OCC(O)(CC=CC(=O)O)n2nc3ccccc3n2)cc1
InChIInChI=1S/C19H19N3O4/c1-14-8-10-15(11-9-14)26-13-19(25,12-4-7-18(23)24)22-20-16-5-2-3-6-17(16)21-22/h2-11,25H,12-13H2,1H3,(H,23,24)
InChIKeyUSKBLEFCQPCJQM-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.49
Rot. Bonds7

About 5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid

5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid (PubChem CID 54369861) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid.

Molecular Properties

Compound Name5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid
PubChem CID54369861
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid
SMILESCc1ccc(OCC(O)(CC=CC(=O)O)n2nc3ccccc3n2)cc1
InChIInChI=1S/C19H19N3O4/c1-14-8-10-15(11-9-14)26-13-19(25,12-4-7-18(23)24)22-20-16-5-2-3-6-17(16)21-22/h2-11,25H,12-13H2,1H3,(H,23,24)
InChIKeyUSKBLEFCQPCJQM-UHFFFAOYSA-N
XLogP2.49
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid?
The IUPAC name of 5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid (CID 54369861) is 5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid.
What is the SMILES notation for 5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid?
The canonical SMILES for 5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid is Cc1ccc(OCC(O)(CC=CC(=O)O)n2nc3ccccc3n2)cc1.
What is the InChIKey of 5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid?
The InChIKey is USKBLEFCQPCJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-14-8-10-15(11-9-14)26-13-19(25,12-4-7-18(23)24)22-20-16-5-2-3-6-17(16)21-22/h2-11,25H,12-13H2,1H3,(H,23,24).
What are the key properties of 5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid?
5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid has a molecular weight of 353.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzotriazol-2-yl)-5-hydroxy-6-(4-methylphenoxy)hex-2-enoic acid is sourced from PubChem (CID 54369861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).