N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide

C36H55NO5 — CID 85155412

About N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide

N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide (PubChem CID 85155412) has the molecular formula C36H55NO5 and a molecular weight of 581.84 g/mol. Its IUPAC name is N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide
• PubChem CID: 85155412
• Molecular Formula: C36H55NO5
• Molecular Weight: 581.84 g/mol
• Exact Mass: 581.41
• IUPAC Name: N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide
• SMILES: CCCC(C)Oc1cc(C=CC(=O)NCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC(C)CCC)c1O
• InChI: InChI=1S/C36H55NO5/c1-11-14-24(3)41-30-22-27(23-31(34(30)40)42-25(4)15-12-2)17-18-32(38)37-19-13-16-26-20-28(35(5,6)7)33(39)29(21-26)36(8,9)10/h17-18,20-25,39-40H,11-16,19H2,1-10H3,(H,37,38)
• InChIKey: WEDONTCNYGICLR-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.84
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide?

The IUPAC name of N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide (CID 85155412) is N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide?

The canonical SMILES for N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide is CCCC(C)Oc1cc(C=CC(=O)NCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC(C)CCC)c1O.

What is the InChIKey of N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide?

The InChIKey is WEDONTCNYGICLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55NO5/c1-11-14-24(3)41-30-22-27(23-31(34(30)40)42-25(4)15-12-2)17-18-32(38)37-19-13-16-26-20-28(35(5,6)7)33(39)29(21-26)36(8,9)10/h17-18,20-25,39-40H,11-16,19H2,1-10H3,(H,37,38).

What are the key properties of N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide?

N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide has a molecular weight of 581.84 g/mol, XLogP of 8.59, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide is sourced from PubChem (CID 85155412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).