1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate

C33H38ClN3O7S — CID 58729271

IUPAC1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate
SMILESCCCCOC(=O)C(C)(CC(C)(Cl)C(=O)OCCc1ccc(-n2nc3ccccc3n2)c(O)c1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H38ClN3O7S/c1-5-6-18-43-30(39)32(3,22-45(41,42)25-14-11-23(2)12-15-25)21-33(4,34)31(40)44-19-17-24-13-16-28(29(38)20-24)37-35-26-9-7-8-10-27(26)36-37/h7-16,20,38H,5-6,17-19,21-22H2,1-4H3
InChIKeyMWGVLBJHNSIVHH-UHFFFAOYSA-N
MW656.20 g/mol
LogP5.73
Rot. Bonds14

About 1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate

1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate (PubChem CID 58729271) has the molecular formula C33H38ClN3O7S and a molecular weight of 656.20 g/mol. Its IUPAC name is 1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate.

Molecular Properties

Compound Name1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate
PubChem CID58729271
Molecular FormulaC33H38ClN3O7S
Molecular Weight656.20 g/mol
Exact Mass655.21
IUPAC Name1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate
SMILESCCCCOC(=O)C(C)(CC(C)(Cl)C(=O)OCCc1ccc(-n2nc3ccccc3n2)c(O)c1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H38ClN3O7S/c1-5-6-18-43-30(39)32(3,22-45(41,42)25-14-11-23(2)12-15-25)21-33(4,34)31(40)44-19-17-24-13-16-28(29(38)20-24)37-35-26-9-7-8-10-27(26)36-37/h7-16,20,38H,5-6,17-19,21-22H2,1-4H3
InChIKeyMWGVLBJHNSIVHH-UHFFFAOYSA-N
XLogP5.73
TPSA137.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.20
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
CID 58729265
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
CID 170402792
4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate
CID 151732559
N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
CID 161279809
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
CID 21026906
3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
CID 57163984
2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate
CID 159818684
3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid
CID 174424462
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
2-[3-(benzotriazol-2-yl)-4-(2,3-dihydrofuran-2-yloxy)phenyl]ethyl 2,2-dimethylbutanoate
CID 20702866

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
The IUPAC name of 1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate (CID 58729271) is 1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate.
What is the SMILES notation for 1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
The canonical SMILES for 1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate is CCCCOC(=O)C(C)(CC(C)(Cl)C(=O)OCCc1ccc(-n2nc3ccccc3n2)c(O)c1)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
The InChIKey is MWGVLBJHNSIVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O7S/c1-5-6-18-43-30(39)32(3,22-45(41,42)25-14-11-23(2)12-15-25)21-33(4,34)31(40)44-19-17-24-13-16-28(29(38)20-24)37-35-26-9-7-8-10-27(26)36-37/h7-16,20,38H,5-6,17-19,21-22H2,1-4H3.
What are the key properties of 1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate has a molecular weight of 656.20 g/mol, XLogP of 5.73, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate is sourced from PubChem (CID 58729271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).