4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane

C38H62ClN3O2 — CID 157381776

IUPAC4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane
SMILESCC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.CCCCC(CC)CC.CCCCCCCCC
InChIInChI=1S/C20H22ClN3O2.2C9H20/c1-12(25)5-6-13-9-15(20(2,3)4)19(26)18(10-13)24-22-16-8-7-14(21)11-17(16)23-24;1-4-7-8-9(5-2)6-3;1-3-5-7-9-8-6-4-2/h7-11,26H,5-6H2,1-4H3;9H,4-8H2,1-3H3;3-9H2,1-2H3
InChIKeyBKYWLKKBQGSZQH-UHFFFAOYSA-N
MW628.39 g/mol
LogP11.97
Rot. Bonds15

About 4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane

4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane (PubChem CID 157381776) has the molecular formula C38H62ClN3O2 and a molecular weight of 628.39 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane.

Molecular Properties

Compound Name4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane
PubChem CID157381776
Molecular FormulaC38H62ClN3O2
Molecular Weight628.39 g/mol
Exact Mass627.45
IUPAC Name4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane
SMILESCC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.CCCCC(CC)CC.CCCCCCCCC
InChIInChI=1S/C20H22ClN3O2.2C9H20/c1-12(25)5-6-13-9-15(20(2,3)4)19(26)18(10-13)24-22-16-8-7-14(21)11-17(16)23-24;1-4-7-8-9(5-2)6-3;1-3-5-7-9-8-6-4-2/h7-11,26H,5-6H2,1-4H3;9H,4-8H2,1-3H3;3-9H2,1-2H3
InChIKeyBKYWLKKBQGSZQH-UHFFFAOYSA-N
XLogP11.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.39
LogP ≤ 511.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetate
CID 134227279
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
CID 23567676
octan-2-yl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetate
CID 22610335
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide
CID 58604139
octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate
CID 175154426
2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol
CID 88611705
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol
CID 22644207
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]octyl prop-2-enoate
CID 175423116
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
[2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate
CID 21290131
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-octoxyphenyl)phenol
CID 151722818
methyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
CID 130449214

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane?
The IUPAC name of 4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane (CID 157381776) is 4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane.
What is the SMILES notation for 4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane?
The canonical SMILES for 4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane is CC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.CCCCC(CC)CC.CCCCCCCCC.
What is the InChIKey of 4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane?
The InChIKey is BKYWLKKBQGSZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2.2C9H20/c1-12(25)5-6-13-9-15(20(2,3)4)19(26)18(10-13)24-22-16-8-7-14(21)11-17(16)23-24;1-4-7-8-9(5-2)6-3;1-3-5-7-9-8-6-4-2/h7-11,26H,5-6H2,1-4H3;9H,4-8H2,1-3H3;3-9H2,1-2H3.
What are the key properties of 4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane?
4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane has a molecular weight of 628.39 g/mol, XLogP of 11.97, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane is sourced from PubChem (CID 157381776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).