benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate

C27H24N4O4 — CID 10528273

IUPACbenzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)no2)cc1
InChIInChI=1S/C27H24N4O4/c1-2-3-6-17-33-22-15-13-20(14-16-22)26-18-24(29-34-26)19-9-11-21(12-10-19)27(32)35-31-25-8-5-4-7-23(25)28-30-31/h4-5,7-16,18H,2-3,6,17H2,1H3
InChIKeyOVGDHNCIEZTWJS-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.59
Rot. Bonds9

About benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate

benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate (PubChem CID 10528273) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
PubChem CID10528273
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Namebenzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)no2)cc1
InChIInChI=1S/C27H24N4O4/c1-2-3-6-17-33-22-15-13-20(14-16-22)26-18-24(29-34-26)19-9-11-21(12-10-19)27(32)35-31-25-8-5-4-7-23(25)28-30-31/h4-5,7-16,18H,2-3,6,17H2,1H3
InChIKeyOVGDHNCIEZTWJS-UHFFFAOYSA-N
XLogP5.59
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate (CID 10528273) is benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate is CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)no2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate?
The InChIKey is OVGDHNCIEZTWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-2-3-6-17-33-22-15-13-20(14-16-22)26-18-24(29-34-26)19-9-11-21(12-10-19)27(32)35-31-25-8-5-4-7-23(25)28-30-31/h4-5,7-16,18H,2-3,6,17H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate?
benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate has a molecular weight of 468.51 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 10528273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).