4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid

C30H27N3O3S — CID 139838851

IUPAC4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid
SMILESCCC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)cc(-n2nc3ccc(Sc4ccccc4)cc3n2)c1O
InChIInChI=1S/C30H27N3O3S/c1-4-30(2,3)24-16-21(19-10-12-20(13-11-19)29(35)36)17-27(28(24)34)33-31-25-15-14-23(18-26(25)32-33)37-22-8-6-5-7-9-22/h5-18,34H,4H2,1-3H3,(H,35,36)
InChIKeyOQFFBRCQKBLZIJ-UHFFFAOYSA-N
MW509.63 g/mol
LogP7.33
Rot. Bonds7

About 4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid

4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid (PubChem CID 139838851) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid
PubChem CID139838851
Molecular FormulaC30H27N3O3S
Molecular Weight509.63 g/mol
Exact Mass509.18
IUPAC Name4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid
SMILESCCC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)cc(-n2nc3ccc(Sc4ccccc4)cc3n2)c1O
InChIInChI=1S/C30H27N3O3S/c1-4-30(2,3)24-16-21(19-10-12-20(13-11-19)29(35)36)17-27(28(24)34)33-31-25-15-14-23(18-26(25)32-33)37-22-8-6-5-7-9-22/h5-18,34H,4H2,1-3H3,(H,35,36)
InChIKeyOQFFBRCQKBLZIJ-UHFFFAOYSA-N
XLogP7.33
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]phenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 163427262
3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid
CID 139839177
4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid
CID 139838992
2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 154974006
bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
CID 87129662
1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]butan-2-one
CID 160551530
3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide
CID 139838888
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
2-(5-phenylsulfanylbenzotriazol-2-yl)-4,6-bis(prop-2-enyl)phenol
CID 70011805
1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea
CID 154691891
2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
CID 87700797
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide
CID 139839180

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid (CID 139838851) is 4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid is CCC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)cc(-n2nc3ccc(Sc4ccccc4)cc3n2)c1O.
What is the InChIKey of 4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid?
The InChIKey is OQFFBRCQKBLZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-4-30(2,3)24-16-21(19-10-12-20(13-11-19)29(35)36)17-27(28(24)34)33-31-25-15-14-23(18-26(25)32-33)37-22-8-6-5-7-9-22/h5-18,34H,4H2,1-3H3,(H,35,36).
What are the key properties of 4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid?
4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid has a molecular weight of 509.63 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 139838851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).