3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide

C41H61N5O4 — CID 19022013

IUPAC3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCCCCCCCCCCCCCCCCCCC1CC(=O)N(NC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C41H61N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-30-38(48)45(40(32)50)44-37(47)27-26-31-28-33(41(2,3)4)39(49)36(29-31)46-42-34-24-21-22-25-35(34)43-46/h21-22,24-25,28-29,32,49H,5-20,23,26-27,30H2,1-4H3,(H,44,47)
InChIKeyNEJWQJIDQGKDAG-UHFFFAOYSA-N
MW687.97 g/mol
LogP9.41
Rot. Bonds22

About 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide

3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 19022013) has the molecular formula C41H61N5O4 and a molecular weight of 687.97 g/mol. Its IUPAC name is 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound Name3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID19022013
Molecular FormulaC41H61N5O4
Molecular Weight687.97 g/mol
Exact Mass687.47
IUPAC Name3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCCCCCCCCCCCCCCCCCCC1CC(=O)N(NC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C41H61N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-30-38(48)45(40(32)50)44-37(47)27-26-31-28-33(41(2,3)4)39(49)36(29-31)46-42-34-24-21-22-25-35(34)43-46/h21-22,24-25,28-29,32,49H,5-20,23,26-27,30H2,1-4H3,(H,44,47)
InChIKeyNEJWQJIDQGKDAG-UHFFFAOYSA-N
XLogP9.41
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.97
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
CID 19746744
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
2-(benzotriazol-2-yl)-4-nonyl-6-(2-phenylpropan-2-yl)phenol
CID 19971315
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
CID 23567676
1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
CID 142257072
2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol
CID 70822245
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-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide (CID 19022013) is 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide is CCCCCCCCCCCCCCCCCCC1CC(=O)N(NC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is NEJWQJIDQGKDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-30-38(48)45(40(32)50)44-37(47)27-26-31-28-33(41(2,3)4)39(49)36(29-31)46-42-34-24-21-22-25-35(34)43-46/h21-22,24-25,28-29,32,49H,5-20,23,26-27,30H2,1-4H3,(H,44,47).
What are the key properties of 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide?
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 687.97 g/mol, XLogP of 9.41, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 19022013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).