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

C42H50N6O6 — CID 89011294

IUPAC4-[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
SMILESCC(C)(C)C1=C(O)C(n2nc3ccccc3n2)=CC(CCC(=O)OCCCCOC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)C1
InChIInChI=1S/C42H50N6O6/c1-41(2,3)29-23-27(25-35(39(29)51)47-43-31-13-7-8-14-32(31)44-47)17-19-37(49)53-21-11-12-22-54-38(50)20-18-28-24-30(42(4,5)6)40(52)36(26-28)48-45-33-15-9-10-16-34(33)46-48/h7-10,13-16,23,25-26,28,51-52H,11-12,17-22,24H2,1-6H3
InChIKeyAWHDJGISMZYSSS-UHFFFAOYSA-N
MW734.90 g/mol
LogP8.17
Rot. Bonds13

About 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

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 (PubChem CID 89011294) has the molecular formula C42H50N6O6 and a molecular weight of 734.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID89011294
Molecular FormulaC42H50N6O6
Molecular Weight734.90 g/mol
Exact Mass734.38
IUPAC Name4-[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
SMILESCC(C)(C)C1=C(O)C(n2nc3ccccc3n2)=CC(CCC(=O)OCCCCOC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)C1
InChIInChI=1S/C42H50N6O6/c1-41(2,3)29-23-27(25-35(39(29)51)47-43-31-13-7-8-14-32(31)44-47)17-19-37(49)53-21-11-12-22-54-38(50)20-18-28-24-30(42(4,5)6)40(52)36(26-28)48-45-33-15-9-10-16-34(33)46-48/h7-10,13-16,23,25-26,28,51-52H,11-12,17-22,24H2,1-6H3
InChIKeyAWHDJGISMZYSSS-UHFFFAOYSA-N
XLogP8.17
TPSA154.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
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
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate
CID 162549073
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392
octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate
CID 175160926
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-[methoxy(dimethyl)silyl]ethyl 3-[3-tert-butyl-4-hydroxy-5-(5-phenylbenzotriazol-2-yl)phenyl]propanoate;sulfur dioxide
CID 160628911
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
CID 19746744
3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid
CID 175558904

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C1=C(O)C(n2nc3ccccc3n2)=CC(CCC(=O)OCCCCOC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)C1.
What is the InChIKey of 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?
The InChIKey is AWHDJGISMZYSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O6/c1-41(2,3)29-23-27(25-35(39(29)51)47-43-31-13-7-8-14-32(31)44-47)17-19-37(49)53-21-11-12-22-54-38(50)20-18-28-24-30(42(4,5)6)40(52)36(26-28)48-45-33-15-9-10-16-34(33)46-48/h7-10,13-16,23,25-26,28,51-52H,11-12,17-22,24H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 734.90 g/mol, XLogP of 8.17, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89011294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).