1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one

C29H33N3O2 — CID 142257079

IUPAC1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one
SMILESCCC(C)(C)C(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C29H33N3O2/c1-6-28(2,3)26(33)17-16-20-18-22(29(4,5)21-12-8-7-9-13-21)27(34)25(19-20)32-30-23-14-10-11-15-24(23)31-32/h7-15,18-19,34H,6,16-17H2,1-5H3
InChIKeyLNYGPCTUXLMTPI-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.39
Rot. Bonds8

About 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one

1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one (PubChem CID 142257079) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one.

Molecular Properties

Compound Name1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one
PubChem CID142257079
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one
SMILESCCC(C)(C)C(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C29H33N3O2/c1-6-28(2,3)26(33)17-16-20-18-22(29(4,5)21-12-8-7-9-13-21)27(34)25(19-20)32-30-23-14-10-11-15-24(23)31-32/h7-15,18-19,34H,6,16-17H2,1-5H3
InChIKeyLNYGPCTUXLMTPI-UHFFFAOYSA-N
XLogP6.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol
CID 70822245
2-(benzotriazol-2-yl)-4-nonyl-6-(2-phenylpropan-2-yl)phenol
CID 19971315
2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(benzotriazol-2-yl)-4-hydroxy-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]propanoate
CID 22664367
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-propan-2-ylphenol
CID 143668280
1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
CID 142257072
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
CID 19746744
4-(3-hydroxypropyl)-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;methyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate;methyl 3-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]propanoate
CID 158831969
1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one
CID 89159710
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one?
The IUPAC name of 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one (CID 142257079) is 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one.
What is the SMILES notation for 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one?
The canonical SMILES for 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one is CCC(C)(C)C(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one?
The InChIKey is LNYGPCTUXLMTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-6-28(2,3)26(33)17-16-20-18-22(29(4,5)21-12-8-7-9-13-21)27(34)25(19-20)32-30-23-14-10-11-15-24(23)31-32/h7-15,18-19,34H,6,16-17H2,1-5H3.
What are the key properties of 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one?
1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one has a molecular weight of 455.60 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one is sourced from PubChem (CID 142257079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).