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

C23H25Cl2N3O4 — CID 156778955

IUPACtert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
SMILESCc1c(C=O)ccc2c1nnn2CCCCOc1cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C23H25Cl2N3O4/c1-14-15(13-29)7-8-19-21(14)26-27-28(19)9-5-6-10-31-16-11-17(24)20(18(25)12-16)22(30)32-23(2,3)4/h7-8,11-13H,5-6,9-10H2,1-4H3
InChIKeyVMERQZZKVHWEKE-UHFFFAOYSA-N
MW478.38 g/mol
LogP5.67
Rot. Bonds8

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

tert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate (PubChem CID 156778955) has the molecular formula C23H25Cl2N3O4 and a molecular weight of 478.38 g/mol. Its IUPAC name is tert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
PubChem CID156778955
Molecular FormulaC23H25Cl2N3O4
Molecular Weight478.38 g/mol
Exact Mass477.12
IUPAC Nametert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
SMILESCc1c(C=O)ccc2c1nnn2CCCCOc1cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C23H25Cl2N3O4/c1-14-15(13-29)7-8-19-21(14)26-27-28(19)9-5-6-10-31-16-11-17(24)20(18(25)12-16)22(30)32-23(2,3)4/h7-8,11-13H,5-6,9-10H2,1-4H3
InChIKeyVMERQZZKVHWEKE-UHFFFAOYSA-N
XLogP5.67
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate?
The IUPAC name of tert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate (CID 156778955) is tert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate.
What is the SMILES notation for tert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate?
The canonical SMILES for tert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate is Cc1c(C=O)ccc2c1nnn2CCCCOc1cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate?
The InChIKey is VMERQZZKVHWEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O4/c1-14-15(13-29)7-8-19-21(14)26-27-28(19)9-5-6-10-31-16-11-17(24)20(18(25)12-16)22(30)32-23(2,3)4/h7-8,11-13H,5-6,9-10H2,1-4H3.
What are the key properties of tert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate?
tert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate has a molecular weight of 478.38 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate is sourced from PubChem (CID 156778955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).