1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole

C23H27Cl2N3O — CID 146670765

IUPAC1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole
SMILESC=Cc1ccc2c(nnn2CCCCOc2cc(Cl)c(C(C)(C)C)c(Cl)c2)c1C
InChIInChI=1S/C23H27Cl2N3O/c1-6-16-9-10-20-22(15(16)2)26-27-28(20)11-7-8-12-29-17-13-18(24)21(19(25)14-17)23(3,4)5/h6,9-10,13-14H,1,7-8,11-12H2,2-5H3
InChIKeyDSHSFBCTKBCFPU-UHFFFAOYSA-N
MW432.40 g/mol
LogP6.85
Rot. Bonds7

About 1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole

1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole (PubChem CID 146670765) has the molecular formula C23H27Cl2N3O and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole.

Molecular Properties

Compound Name1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole
PubChem CID146670765
Molecular FormulaC23H27Cl2N3O
Molecular Weight432.40 g/mol
Exact Mass431.15
IUPAC Name1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole
SMILESC=Cc1ccc2c(nnn2CCCCOc2cc(Cl)c(C(C)(C)C)c(Cl)c2)c1C
InChIInChI=1S/C23H27Cl2N3O/c1-6-16-9-10-20-22(15(16)2)26-27-28(20)11-7-8-12-29-17-13-18(24)21(19(25)14-17)23(3,4)5/h6,9-10,13-14H,1,7-8,11-12H2,2-5H3
InChIKeyDSHSFBCTKBCFPU-UHFFFAOYSA-N
XLogP6.85
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole?
The IUPAC name of 1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole (CID 146670765) is 1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole.
What is the SMILES notation for 1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole?
The canonical SMILES for 1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole is C=Cc1ccc2c(nnn2CCCCOc2cc(Cl)c(C(C)(C)C)c(Cl)c2)c1C.
What is the InChIKey of 1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole?
The InChIKey is DSHSFBCTKBCFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O/c1-6-16-9-10-20-22(15(16)2)26-27-28(20)11-7-8-12-29-17-13-18(24)21(19(25)14-17)23(3,4)5/h6,9-10,13-14H,1,7-8,11-12H2,2-5H3.
What are the key properties of 1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole?
1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole has a molecular weight of 432.40 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole is sourced from PubChem (CID 146670765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).