tert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate

C24H27Cl2N3O3 — CID 156778957

IUPACtert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate
SMILESC=Cc1ccc2c(nnn2CCCOCc2cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c2)c1C
InChIInChI=1S/C24H27Cl2N3O3/c1-6-17-8-9-20-22(15(17)2)27-28-29(20)10-7-11-31-14-16-12-18(25)21(19(26)13-16)23(30)32-24(3,4)5/h6,8-9,12-13H,1,7,10-11,14H2,2-5H3
InChIKeyIPISXIRNKPXQRN-UHFFFAOYSA-N
MW476.40 g/mol
LogP6.25
Rot. Bonds8

About tert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate

tert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate (PubChem CID 156778957) has the molecular formula C24H27Cl2N3O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is tert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate
PubChem CID156778957
Molecular FormulaC24H27Cl2N3O3
Molecular Weight476.40 g/mol
Exact Mass475.14
IUPAC Nametert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate
SMILESC=Cc1ccc2c(nnn2CCCOCc2cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c2)c1C
InChIInChI=1S/C24H27Cl2N3O3/c1-6-17-8-9-20-22(15(17)2)27-28-29(20)10-7-11-31-14-16-12-18(25)21(19(26)13-16)23(30)32-24(3,4)5/h6,8-9,12-13H,1,7,10-11,14H2,2-5H3
InChIKeyIPISXIRNKPXQRN-UHFFFAOYSA-N
XLogP6.25
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate?
The IUPAC name of tert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate (CID 156778957) is tert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate.
What is the SMILES notation for tert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate?
The canonical SMILES for tert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate is C=Cc1ccc2c(nnn2CCCOCc2cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c2)c1C.
What is the InChIKey of tert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate?
The InChIKey is IPISXIRNKPXQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O3/c1-6-17-8-9-20-22(15(17)2)27-28-29(20)10-7-11-31-14-16-12-18(25)21(19(26)13-16)23(30)32-24(3,4)5/h6,8-9,12-13H,1,7,10-11,14H2,2-5H3.
What are the key properties of tert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate?
tert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate has a molecular weight of 476.40 g/mol, XLogP of 6.25, 8 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-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate is sourced from PubChem (CID 156778957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).