[4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate

C20H21N3O3 — CID 69048211

IUPAC[4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate
SMILESCC=C(O)C(=O)Oc1ccc(-n2nc3ccccc3n2)cc1C(C)(C)C
InChIInChI=1S/C20H21N3O3/c1-5-17(24)19(25)26-18-11-10-13(12-14(18)20(2,3)4)23-21-15-8-6-7-9-16(15)22-23/h5-12,24H,1-4H3
InChIKeyFGDGYUAJOZPBEP-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.09
Rot. Bonds3

About [4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate

[4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate (PubChem CID 69048211) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate.

Molecular Properties

Compound Name[4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate
PubChem CID69048211
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name[4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate
SMILESCC=C(O)C(=O)Oc1ccc(-n2nc3ccccc3n2)cc1C(C)(C)C
InChIInChI=1S/C20H21N3O3/c1-5-17(24)19(25)26-18-11-10-13(12-14(18)20(2,3)4)23-21-15-8-6-7-9-16(15)22-23/h5-12,24H,1-4H3
InChIKeyFGDGYUAJOZPBEP-UHFFFAOYSA-N
XLogP4.09
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate?
The IUPAC name of [4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate (CID 69048211) is [4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate.
What is the SMILES notation for [4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate?
The canonical SMILES for [4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate is CC=C(O)C(=O)Oc1ccc(-n2nc3ccccc3n2)cc1C(C)(C)C.
What is the InChIKey of [4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate?
The InChIKey is FGDGYUAJOZPBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-5-17(24)19(25)26-18-11-10-13(12-14(18)20(2,3)4)23-21-15-8-6-7-9-16(15)22-23/h5-12,24H,1-4H3.
What are the key properties of [4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate?
[4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate has a molecular weight of 351.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-2-yl)-2-tert-butylphenyl] 2-hydroxybut-2-enoate is sourced from PubChem (CID 69048211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).