tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate

C24H25Cl2N3O3 — CID 156903141

IUPACtert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
SMILESC#Cc1ccc2c(nnn2CCCCOc2cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c2)c1C
InChIInChI=1S/C24H25Cl2N3O3/c1-6-16-9-10-20-22(15(16)2)27-28-29(20)11-7-8-12-31-17-13-18(25)21(19(26)14-17)23(30)32-24(3,4)5/h1,9-10,13-14H,7-8,11-12H2,2-5H3
InChIKeyURVYVLRICWMZTK-UHFFFAOYSA-N
MW474.39 g/mol
LogP5.84
Rot. Bonds7

About tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate

tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate (PubChem CID 156903141) has the molecular formula C24H25Cl2N3O3 and a molecular weight of 474.39 g/mol. Its IUPAC name is tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
PubChem CID156903141
Molecular FormulaC24H25Cl2N3O3
Molecular Weight474.39 g/mol
Exact Mass473.13
IUPAC Nametert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
SMILESC#Cc1ccc2c(nnn2CCCCOc2cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c2)c1C
InChIInChI=1S/C24H25Cl2N3O3/c1-6-16-9-10-20-22(15(16)2)27-28-29(20)11-7-8-12-31-17-13-18(25)21(19(26)14-17)23(30)32-24(3,4)5/h1,9-10,13-14H,7-8,11-12H2,2-5H3
InChIKeyURVYVLRICWMZTK-UHFFFAOYSA-N
XLogP5.84
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate?
The IUPAC name of tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate (CID 156903141) is tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate.
What is the SMILES notation for tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate?
The canonical SMILES for tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate is C#Cc1ccc2c(nnn2CCCCOc2cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c2)c1C.
What is the InChIKey of tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate?
The InChIKey is URVYVLRICWMZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3/c1-6-16-9-10-20-22(15(16)2)27-28-29(20)11-7-8-12-31-17-13-18(25)21(19(26)14-17)23(30)32-24(3,4)5/h1,9-10,13-14H,7-8,11-12H2,2-5H3.
What are the key properties of tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate?
tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate has a molecular weight of 474.39 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate is sourced from PubChem (CID 156903141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).