N-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide

C27H28N4O3 — CID 14274294

IUPACN-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2nn(-c3cc(C(C)(C)C)cc(Cc4ccccc4)c3O)nc2c1
InChIInChI=1S/C27H28N4O3/c1-17(32)12-25(33)28-21-10-11-22-23(16-21)30-31(29-22)24-15-20(27(2,3)4)14-19(26(24)34)13-18-8-6-5-7-9-18/h5-11,14-16,34H,12-13H2,1-4H3,(H,28,33)
InChIKeySULAMIPTXAFVJE-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.93
Rot. Bonds6

About N-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide

N-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide (PubChem CID 14274294) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide
PubChem CID14274294
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2nn(-c3cc(C(C)(C)C)cc(Cc4ccccc4)c3O)nc2c1
InChIInChI=1S/C27H28N4O3/c1-17(32)12-25(33)28-21-10-11-22-23(16-21)30-31(29-22)24-15-20(27(2,3)4)14-19(26(24)34)13-18-8-6-5-7-9-18/h5-11,14-16,34H,12-13H2,1-4H3,(H,28,33)
InChIKeySULAMIPTXAFVJE-UHFFFAOYSA-N
XLogP4.93
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.93
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-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The IUPAC name of N-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide (CID 14274294) is N-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The canonical SMILES for N-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc2nn(-c3cc(C(C)(C)C)cc(Cc4ccccc4)c3O)nc2c1.
What is the InChIKey of N-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The InChIKey is SULAMIPTXAFVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-17(32)12-25(33)28-21-10-11-22-23(16-21)30-31(29-22)24-15-20(27(2,3)4)14-19(26(24)34)13-18-8-6-5-7-9-18/h5-11,14-16,34H,12-13H2,1-4H3,(H,28,33).
What are the key properties of N-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide?
N-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide has a molecular weight of 456.55 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)benzotriazol-5-yl]-3-oxobutanamide is sourced from PubChem (CID 14274294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).