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

C23H27Cl2N3O4 — CID 146627380

IUPACtert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate
SMILESCc1c(CO)ccc2c1nnn2CCCOCc1cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C23H27Cl2N3O4/c1-14-16(12-29)6-7-19-21(14)26-27-28(19)8-5-9-31-13-15-10-17(24)20(18(25)11-15)22(30)32-23(2,3)4/h6-7,10-11,29H,5,8-9,12-13H2,1-4H3
InChIKeyYFZGVJQBOAXQCU-UHFFFAOYSA-N
MW480.39 g/mol
LogP5.10
Rot. Bonds8

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

tert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate (PubChem CID 146627380) has the molecular formula C23H27Cl2N3O4 and a molecular weight of 480.39 g/mol. Its IUPAC name is tert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate
PubChem CID146627380
Molecular FormulaC23H27Cl2N3O4
Molecular Weight480.39 g/mol
Exact Mass479.14
IUPAC Nametert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate
SMILESCc1c(CO)ccc2c1nnn2CCCOCc1cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C23H27Cl2N3O4/c1-14-16(12-29)6-7-19-21(14)26-27-28(19)8-5-9-31-13-15-10-17(24)20(18(25)11-15)22(30)32-23(2,3)4/h6-7,10-11,29H,5,8-9,12-13H2,1-4H3
InChIKeyYFZGVJQBOAXQCU-UHFFFAOYSA-N
XLogP5.10
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate?
The IUPAC name of tert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate (CID 146627380) is tert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate.
What is the SMILES notation for tert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate?
The canonical SMILES for tert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate is Cc1c(CO)ccc2c1nnn2CCCOCc1cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate?
The InChIKey is YFZGVJQBOAXQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4/c1-14-16(12-29)6-7-19-21(14)26-27-28(19)8-5-9-31-13-15-10-17(24)20(18(25)11-15)22(30)32-23(2,3)4/h6-7,10-11,29H,5,8-9,12-13H2,1-4H3.
What are the key properties of tert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate?
tert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate has a molecular weight of 480.39 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate is sourced from PubChem (CID 146627380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).