6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate

C27H35N3O3S — CID 169302364

IUPAC6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCCCSc1ccc2nn(-c3cc(C)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C27H35N3O3S/c1-6-11-25(31)33-14-9-7-8-10-15-34-20-12-13-22-23(18-20)29-30(28-22)24-17-19(2)16-21(26(24)32)27(3,4)5/h6,11-13,16-18,32H,7-10,14-15H2,1-5H3/b11-6+
InChIKeyVTBNFIQCTDTDKO-IZZDOVSWSA-N
MW481.66 g/mol
LogP6.50
Rot. Bonds10

About 6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate

6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate (PubChem CID 169302364) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate.

Molecular Properties

Compound Name6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate
PubChem CID169302364
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCCCSc1ccc2nn(-c3cc(C)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C27H35N3O3S/c1-6-11-25(31)33-14-9-7-8-10-15-34-20-12-13-22-23(18-20)29-30(28-22)24-17-19(2)16-21(26(24)32)27(3,4)5/h6,11-13,16-18,32H,7-10,14-15H2,1-5H3/b11-6+
InChIKeyVTBNFIQCTDTDKO-IZZDOVSWSA-N
XLogP6.50
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate with MolForge

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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]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 154974006
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
6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate
CID 174261108
1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]butan-2-one
CID 160551530
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea
CID 154691891
2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
CID 160836131
N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide
CID 14274284
octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate
CID 175154426
2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol
CID 176607492
2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol
CID 89032326
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile
CID 87404105

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate?
The IUPAC name of 6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate (CID 169302364) is 6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate.
What is the SMILES notation for 6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate?
The canonical SMILES for 6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate is C/C=C/C(=O)OCCCCCCSc1ccc2nn(-c3cc(C)cc(C(C)(C)C)c3O)nc2c1.
What is the InChIKey of 6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate?
The InChIKey is VTBNFIQCTDTDKO-IZZDOVSWSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-6-11-25(31)33-14-9-7-8-10-15-34-20-12-13-22-23(18-20)29-30(28-22)24-17-19(2)16-21(26(24)32)27(3,4)5/h6,11-13,16-18,32H,7-10,14-15H2,1-5H3/b11-6+.
What are the key properties of 6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate?
6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate has a molecular weight of 481.66 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl (E)-but-2-enoate is sourced from PubChem (CID 169302364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).