methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate

C22H27N3O4 — CID 165367102

IUPACmethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1cc(-n2nc3ccccc3n2)c(OCCO)c(C(C)(C)C)c1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)16-13-15(9-10-20(27)28-4)14-19(21(16)29-12-11-26)25-23-17-7-5-6-8-18(17)24-25/h5-8,13-14,26H,9-12H2,1-4H3
InChIKeyXVGFURVCCQQZCC-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.19
Rot. Bonds7

About methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate

methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate (PubChem CID 165367102) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate
PubChem CID165367102
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namemethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1cc(-n2nc3ccccc3n2)c(OCCO)c(C(C)(C)C)c1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)16-13-15(9-10-20(27)28-4)14-19(21(16)29-12-11-26)25-23-17-7-5-6-8-18(17)24-25/h5-8,13-14,26H,9-12H2,1-4H3
InChIKeyXVGFURVCCQQZCC-UHFFFAOYSA-N
XLogP3.19
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate (CID 165367102) is methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate is COC(=O)CCc1cc(-n2nc3ccccc3n2)c(OCCO)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate?
The InChIKey is XVGFURVCCQQZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,3)16-13-15(9-10-20(27)28-4)14-19(21(16)29-12-11-26)25-23-17-7-5-6-8-18(17)24-25/h5-8,13-14,26H,9-12H2,1-4H3.
What are the key properties of methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate?
methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate has a molecular weight of 397.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-(2-hydroxyethoxy)phenyl]propanoate is sourced from PubChem (CID 165367102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).