N-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide

C24H30N4O3 — CID 14274285

IUPACN-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2nn(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C24H30N4O3/c1-14(29)10-21(30)25-16-8-9-18-19(13-16)27-28(26-18)20-12-15(23(2,3)4)11-17(22(20)31)24(5,6)7/h8-9,11-13,31H,10H2,1-7H3,(H,25,30)
InChIKeyMKOXEPZTRIXCIL-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.64
Rot. Bonds4

About N-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide

N-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide (PubChem CID 14274285) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide
PubChem CID14274285
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2nn(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C24H30N4O3/c1-14(29)10-21(30)25-16-8-9-18-19(13-16)27-28(26-18)20-12-15(23(2,3)4)11-17(22(20)31)24(5,6)7/h8-9,11-13,31H,10H2,1-7H3,(H,25,30)
InChIKeyMKOXEPZTRIXCIL-UHFFFAOYSA-N
XLogP4.64
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The IUPAC name of N-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide (CID 14274285) is N-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The canonical SMILES for N-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc2nn(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc2c1.
What is the InChIKey of N-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The InChIKey is MKOXEPZTRIXCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-14(29)10-21(30)25-16-8-9-18-19(13-16)27-28(26-18)20-12-15(23(2,3)4)11-17(22(20)31)24(5,6)7/h8-9,11-13,31H,10H2,1-7H3,(H,25,30).
What are the key properties of N-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide?
N-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide has a molecular weight of 422.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide is sourced from PubChem (CID 14274285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).