2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid

C24H22ClN3O3 — CID 23540586

IUPAC2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid
SMILESCC(C)(C)c1ccc(C(Oc2ccc(Cl)cc2-n2nc3ccccc3n2)C(=O)O)cc1
InChIInChI=1S/C24H22ClN3O3/c1-24(2,3)16-10-8-15(9-11-16)22(23(29)30)31-21-13-12-17(25)14-20(21)28-26-18-6-4-5-7-19(18)27-28/h4-14,22H,1-3H3,(H,29,30)
InChIKeyUHDBBFOFPZZPFX-UHFFFAOYSA-N
MW435.91 g/mol
LogP5.58
Rot. Bonds5

About 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid

2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid (PubChem CID 23540586) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid
PubChem CID23540586
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid
SMILESCC(C)(C)c1ccc(C(Oc2ccc(Cl)cc2-n2nc3ccccc3n2)C(=O)O)cc1
InChIInChI=1S/C24H22ClN3O3/c1-24(2,3)16-10-8-15(9-11-16)22(23(29)30)31-21-13-12-17(25)14-20(21)28-26-18-6-4-5-7-19(18)27-28/h4-14,22H,1-3H3,(H,29,30)
InChIKeyUHDBBFOFPZZPFX-UHFFFAOYSA-N
XLogP5.58
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid (CID 23540586) is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid is CC(C)(C)c1ccc(C(Oc2ccc(Cl)cc2-n2nc3ccccc3n2)C(=O)O)cc1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid?
The InChIKey is UHDBBFOFPZZPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-24(2,3)16-10-8-15(9-11-16)22(23(29)30)31-21-13-12-17(25)14-20(21)28-26-18-6-4-5-7-19(18)27-28/h4-14,22H,1-3H3,(H,29,30).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid?
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid has a molecular weight of 435.91 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-tert-butylphenyl)acetic acid is sourced from PubChem (CID 23540586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).