3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide

C40H73NO2 — CID 54302474

IUPAC3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCN(C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C)c1C
InChIInChI=1S/C40H73NO2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-41(7)38(42)31-30-36-33-37(40(4,5)6)39(43)35(3)34(36)2/h33,43H,8-32H2,1-7H3
InChIKeySFFDBKLKJLIVIY-UHFFFAOYSA-N
MW600.03 g/mol
LogP12.30
Rot. Bonds26

About 3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide

3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide (PubChem CID 54302474) has the molecular formula C40H73NO2 and a molecular weight of 600.03 g/mol. Its IUPAC name is 3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide.

Molecular Properties

Compound Name3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide
PubChem CID54302474
Molecular FormulaC40H73NO2
Molecular Weight600.03 g/mol
Exact Mass599.56
IUPAC Name3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCN(C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C)c1C
InChIInChI=1S/C40H73NO2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-41(7)38(42)31-30-36-33-37(40(4,5)6)39(43)35(3)34(36)2/h33,43H,8-32H2,1-7H3
InChIKeySFFDBKLKJLIVIY-UHFFFAOYSA-N
XLogP12.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.03
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide?
The IUPAC name of 3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide (CID 54302474) is 3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide.
What is the SMILES notation for 3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide?
The canonical SMILES for 3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide is CCCCCCCCCCCCCCCCCCCCCCCCN(C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C)c1C.
What is the InChIKey of 3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide?
The InChIKey is SFFDBKLKJLIVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H73NO2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-41(7)38(42)31-30-36-33-37(40(4,5)6)39(43)35(3)34(36)2/h33,43H,8-32H2,1-7H3.
What are the key properties of 3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide?
3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide has a molecular weight of 600.03 g/mol, XLogP of 12.30, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide is sourced from PubChem (CID 54302474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).