[2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate

C24H23N3O3 — CID 600869

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C24H23N3O3/c1-3-4-15-29-19-12-10-18(11-13-19)24(28)30-23-14-9-17(2)16-22(23)27-25-20-7-5-6-8-21(20)26-27/h5-14,16H,3-4,15H2,1-2H3
InChIKeyOMKYBAOEWFZJBR-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.13
Rot. Bonds7

About [2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate (PubChem CID 600869) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate
PubChem CID600869
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C24H23N3O3/c1-3-4-15-29-19-12-10-18(11-13-19)24(28)30-23-14-9-17(2)16-22(23)27-25-20-7-5-6-8-21(20)26-27/h5-14,16H,3-4,15H2,1-2H3
InChIKeyOMKYBAOEWFZJBR-UHFFFAOYSA-N
XLogP5.13
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate (CID 600869) is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)cc1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate?
The InChIKey is OMKYBAOEWFZJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-3-4-15-29-19-12-10-18(11-13-19)24(28)30-23-14-9-17(2)16-22(23)27-25-20-7-5-6-8-21(20)26-27/h5-14,16H,3-4,15H2,1-2H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate has a molecular weight of 401.47 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-butoxybenzoate is sourced from PubChem (CID 600869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).