3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane

C43H56N6O10 — CID 90817919

IUPAC3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane
SMILESCCC.CCO.CCOCCOCO.Cc1cc(CCC(=O)OCOC(=O)CCc2cc(C)c(O)c(-n3nc4ccccc4n3)c2)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C33H30N6O6.C5H12O3.C3H8.C2H6O/c1-20-15-22(17-28(32(20)42)38-34-24-7-3-4-8-25(24)35-38)11-13-30(40)44-19-45-31(41)14-12-23-16-21(2)33(43)29(18-23)39-36-26-9-5-6-10-27(26)37-39;1-2-7-3-4-8-5-6;1-3-2;1-2-3/h3-10,15-18,42-43H,11-14,19H2,1-2H3;6H,2-5H2,1H3;3H2,1-2H3;3H,2H2,1H3
InChIKeyQLUFZAJNWIIDMP-UHFFFAOYSA-N
MW816.95 g/mol
LogP6.20
Rot. Bonds15

About 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane

3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane (PubChem CID 90817919) has the molecular formula C43H56N6O10 and a molecular weight of 816.95 g/mol. Its IUPAC name is 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane.

Molecular Properties

Compound Name3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane
PubChem CID90817919
Molecular FormulaC43H56N6O10
Molecular Weight816.95 g/mol
Exact Mass816.41
IUPAC Name3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane
SMILESCCC.CCO.CCOCCOCO.Cc1cc(CCC(=O)OCOC(=O)CCc2cc(C)c(O)c(-n3nc4ccccc4n3)c2)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C33H30N6O6.C5H12O3.C3H8.C2H6O/c1-20-15-22(17-28(32(20)42)38-34-24-7-3-4-8-25(24)35-38)11-13-30(40)44-19-45-31(41)14-12-23-16-21(2)33(43)29(18-23)39-36-26-9-5-6-10-27(26)37-39;1-2-7-3-4-8-5-6;1-3-2;1-2-3/h3-10,15-18,42-43H,11-14,19H2,1-2H3;6H,2-5H2,1H3;3H2,1-2H3;3H,2H2,1H3
InChIKeyQLUFZAJNWIIDMP-UHFFFAOYSA-N
XLogP6.20
TPSA213.40 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.95
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
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
[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
CID 18716479
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
CID 19746744
2-(benzotriazol-2-yl)-4,6-dimethylphenol
CID 90698610
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
CID 21026906
2-[3-(benzotriazol-2-yl)-5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]methyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 18474465
2-(benzotriazol-2-yl)-4-[[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenoxy]methoxymethoxymethoxy]-6-methylphenol
CID 18720520
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-butyl-2-hydroxyphenyl]methyl]-4-butylphenol
CID 132568547
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane?
The IUPAC name of 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane (CID 90817919) is 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane.
What is the SMILES notation for 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane?
The canonical SMILES for 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane is CCC.CCO.CCOCCOCO.Cc1cc(CCC(=O)OCOC(=O)CCc2cc(C)c(O)c(-n3nc4ccccc4n3)c2)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane?
The InChIKey is QLUFZAJNWIIDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O6.C5H12O3.C3H8.C2H6O/c1-20-15-22(17-28(32(20)42)38-34-24-7-3-4-8-25(24)35-38)11-13-30(40)44-19-45-31(41)14-12-23-16-21(2)33(43)29(18-23)39-36-26-9-5-6-10-27(26)37-39;1-2-7-3-4-8-5-6;1-3-2;1-2-3/h3-10,15-18,42-43H,11-14,19H2,1-2H3;6H,2-5H2,1H3;3H2,1-2H3;3H,2H2,1H3.
What are the key properties of 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane?
3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane has a molecular weight of 816.95 g/mol, XLogP of 6.20, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane is sourced from PubChem (CID 90817919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).