6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid

C46H56N6O4 — CID 70419067

IUPAC6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid
SMILESCC(C)(C)c1cc(-n2nc3ccccc3n2)c(OC(=O)C(CCCC(=O)O)c2c(-n3nc4ccccc4n3)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C46H56N6O4/c1-43(2,3)28-24-31(45(7,8)9)40(37(26-28)51-47-33-19-13-14-20-34(33)48-51)30(18-17-23-39(53)54)42(55)56-41-32(46(10,11)12)25-29(44(4,5)6)27-38(41)52-49-35-21-15-16-22-36(35)50-52/h13-16,19-22,24-27,30H,17-18,23H2,1-12H3,(H,53,54)
InChIKeyWHDAXBKAVBNEJU-UHFFFAOYSA-N
MW756.99 g/mol
LogP10.29
Rot. Bonds9

About 6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid

6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid (PubChem CID 70419067) has the molecular formula C46H56N6O4 and a molecular weight of 756.99 g/mol. Its IUPAC name is 6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid
PubChem CID70419067
Molecular FormulaC46H56N6O4
Molecular Weight756.99 g/mol
Exact Mass756.44
IUPAC Name6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid
SMILESCC(C)(C)c1cc(-n2nc3ccccc3n2)c(OC(=O)C(CCCC(=O)O)c2c(-n3nc4ccccc4n3)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C46H56N6O4/c1-43(2,3)28-24-31(45(7,8)9)40(37(26-28)51-47-33-19-13-14-20-34(33)48-51)30(18-17-23-39(53)54)42(55)56-41-32(46(10,11)12)25-29(44(4,5)6)27-38(41)52-49-35-21-15-16-22-36(35)50-52/h13-16,19-22,24-27,30H,17-18,23H2,1-12H3,(H,53,54)
InChIKeyWHDAXBKAVBNEJU-UHFFFAOYSA-N
XLogP10.29
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.99
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoyloxy]octyl 2-[4-acetyloxy-3-(benzotriazol-2-yl)-5-tert-butylphenyl]propanoate
CID 139644424
[2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate
CID 21290131
2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
[2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate
CID 57023113
[2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate
CID 118443326
[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate
CID 140733902
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336
2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid
CID 139724860
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
2,4-ditert-butyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204967
3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid
CID 175558904
5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole
CID 11210958

Frequently Asked Questions

What is the IUPAC name of 6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid?
The IUPAC name of 6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid (CID 70419067) is 6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid.
What is the SMILES notation for 6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid?
The canonical SMILES for 6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid is CC(C)(C)c1cc(-n2nc3ccccc3n2)c(OC(=O)C(CCCC(=O)O)c2c(-n3nc4ccccc4n3)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid?
The InChIKey is WHDAXBKAVBNEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N6O4/c1-43(2,3)28-24-31(45(7,8)9)40(37(26-28)51-47-33-19-13-14-20-34(33)48-51)30(18-17-23-39(53)54)42(55)56-41-32(46(10,11)12)25-29(44(4,5)6)27-38(41)52-49-35-21-15-16-22-36(35)50-52/h13-16,19-22,24-27,30H,17-18,23H2,1-12H3,(H,53,54).
What are the key properties of 6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid?
6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid has a molecular weight of 756.99 g/mol, XLogP of 10.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenoxy]-5-[2-(benzotriazol-2-yl)-4,6-ditert-butylphenyl]-6-oxohexanoic acid is sourced from PubChem (CID 70419067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).