(2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate

C25H30ClN3O4 — CID 19871399

IUPAC(2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OC2CCCCC2O)cc(-n2nc3ccc(Cl)cc3n2)c1O
InChIInChI=1S/C25H30ClN3O4/c1-25(2,3)17-12-15(8-11-23(31)33-22-7-5-4-6-21(22)30)13-20(24(17)32)29-27-18-10-9-16(26)14-19(18)28-29/h9-10,12-14,21-22,30,32H,4-8,11H2,1-3H3
InChIKeyYEMOKWSPHUEBOS-UHFFFAOYSA-N
MW471.99 g/mol
LogP4.86
Rot. Bonds5

About (2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate

(2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate (PubChem CID 19871399) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is (2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Name(2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
PubChem CID19871399
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name(2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OC2CCCCC2O)cc(-n2nc3ccc(Cl)cc3n2)c1O
InChIInChI=1S/C25H30ClN3O4/c1-25(2,3)17-12-15(8-11-23(31)33-22-7-5-4-6-21(22)30)13-20(24(17)32)29-27-18-10-9-16(26)14-19(18)28-29/h9-10,12-14,21-22,30,32H,4-8,11H2,1-3H3
InChIKeyYEMOKWSPHUEBOS-UHFFFAOYSA-N
XLogP4.86
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate?
The IUPAC name of (2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate (CID 19871399) is (2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate.
What is the SMILES notation for (2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate?
The canonical SMILES for (2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate is CC(C)(C)c1cc(CCC(=O)OC2CCCCC2O)cc(-n2nc3ccc(Cl)cc3n2)c1O.
What is the InChIKey of (2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate?
The InChIKey is YEMOKWSPHUEBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-25(2,3)17-12-15(8-11-23(31)33-22-7-5-4-6-21(22)30)13-20(24(17)32)29-27-18-10-9-16(26)14-19(18)28-29/h9-10,12-14,21-22,30,32H,4-8,11H2,1-3H3.
What are the key properties of (2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate?
(2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate has a molecular weight of 471.99 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 19871399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).