[4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate

C27H27N3O3S — CID 155132468

IUPAC[4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Sc2ccc3nn(-c4cc(C)cc(CCCC)c4O)nc3c2)cc1
InChIInChI=1S/C27H27N3O3S/c1-5-6-7-19-14-18(4)15-25(26(19)31)30-28-23-13-12-22(16-24(23)29-30)34-21-10-8-20(9-11-21)33-27(32)17(2)3/h8-16,31H,2,5-7H2,1,3-4H3
InChIKeyLMOFXRHQDGUBRK-UHFFFAOYSA-N
MW473.60 g/mol
LogP6.41
Rot. Bonds8

About [4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate

[4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate (PubChem CID 155132468) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is [4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate
PubChem CID155132468
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name[4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Sc2ccc3nn(-c4cc(C)cc(CCCC)c4O)nc3c2)cc1
InChIInChI=1S/C27H27N3O3S/c1-5-6-7-19-14-18(4)15-25(26(19)31)30-28-23-13-12-22(16-24(23)29-30)34-21-10-8-20(9-11-21)33-27(32)17(2)3/h8-16,31H,2,5-7H2,1,3-4H3
InChIKeyLMOFXRHQDGUBRK-UHFFFAOYSA-N
XLogP6.41
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol
CID 19872110
[2-hydroxy-5-methoxy-3-(5-methoxybenzotriazol-2-yl)phenyl]methyl 2-methylprop-2-enoate
CID 59317404
2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate
CID 141065796
1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea
CID 154691891
(4-butanoylsulfanylphenyl) 2-methylprop-2-enoate
CID 139751824
2-(benzotriazol-2-yl)-4,6-dibutylphenol
CID 12837390
3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 59915533
butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate
CID 14298379
2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 87691729
[2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate
CID 139664089
3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 18474460
[4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate
CID 145007464

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate (CID 155132468) is [4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(Sc2ccc3nn(-c4cc(C)cc(CCCC)c4O)nc3c2)cc1.
What is the InChIKey of [4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate?
The InChIKey is LMOFXRHQDGUBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-5-6-7-19-14-18(4)15-25(26(19)31)30-28-23-13-12-22(16-24(23)29-30)34-21-10-8-20(9-11-21)33-27(32)17(2)3/h8-16,31H,2,5-7H2,1,3-4H3.
What are the key properties of [4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate?
[4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate has a molecular weight of 473.60 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155132468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).