[3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

C28H39N3O7 — CID 146606115

IUPAC[3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
SMILESCC(O)(CO)COC(C)(C)C(CO)OC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H39N3O7/c1-26(2,3)19-13-18(14-22(25(19)35)31-29-20-9-7-8-10-21(20)30-31)11-12-24(34)38-23(15-32)27(4,5)37-17-28(6,36)16-33/h7-10,13-14,23,32-33,35-36H,11-12,15-17H2,1-6H3
InChIKeyVQIZUEBSQWZAPA-UHFFFAOYSA-N
MW529.63 g/mol
LogP2.80
Rot. Bonds11

About [3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

[3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate (PubChem CID 146606115) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is [3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Name[3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
PubChem CID146606115
Molecular FormulaC28H39N3O7
Molecular Weight529.63 g/mol
Exact Mass529.28
IUPAC Name[3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
SMILESCC(O)(CO)COC(C)(C)C(CO)OC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H39N3O7/c1-26(2,3)19-13-18(14-22(25(19)35)31-29-20-9-7-8-10-21(20)30-31)11-12-24(34)38-23(15-32)27(4,5)37-17-28(6,36)16-33/h7-10,13-14,23,32-33,35-36H,11-12,15-17H2,1-6H3
InChIKeyVQIZUEBSQWZAPA-UHFFFAOYSA-N
XLogP2.80
TPSA147.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
CID 142257072
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392
3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid
CID 175558904
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
CID 19746744
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
4-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]propanoate
CID 89011294
2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
2-[methoxy(dimethyl)silyl]ethyl 3-[3-tert-butyl-4-hydroxy-5-(5-phenylbenzotriazol-2-yl)phenyl]propanoate;sulfur dioxide
CID 160628911
3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride
CID 159205793

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The IUPAC name of [3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate (CID 146606115) is [3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate.
What is the SMILES notation for [3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The canonical SMILES for [3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate is CC(O)(CO)COC(C)(C)C(CO)OC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The InChIKey is VQIZUEBSQWZAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O7/c1-26(2,3)19-13-18(14-22(25(19)35)31-29-20-9-7-8-10-21(20)30-31)11-12-24(34)38-23(15-32)27(4,5)37-17-28(6,36)16-33/h7-10,13-14,23,32-33,35-36H,11-12,15-17H2,1-6H3.
What are the key properties of [3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
[3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate has a molecular weight of 529.63 g/mol, XLogP of 2.80, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 146606115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).