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

C37H57NO5 — CID 90922718

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

N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide (PubChem CID 90922718) has the molecular formula C37H57NO5 and a molecular weight of 595.87 g/mol. Its IUPAC name is N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide
• PubChem CID: 90922718
• Molecular Formula: C37H57NO5
• Molecular Weight: 595.87 g/mol
• Exact Mass: 595.42
• IUPAC Name: N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide
• SMILES: CCCC(C)Oc1cc(C=CC(=O)NCCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC(C)CCC)c1O
• InChI: InChI=1S/C37H57NO5/c1-11-15-25(3)42-31-23-28(24-32(35(31)41)43-26(4)16-12-2)18-19-33(39)38-20-14-13-17-27-21-29(36(5,6)7)34(40)30(22-27)37(8,9)10/h18-19,21-26,40-41H,11-17,20H2,1-10H3,(H,38,39)
• InChIKey: UJFDQCDEVWNBJM-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.87
LogP ≤ 5	8.98
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-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide?

The IUPAC name of N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide (CID 90922718) is N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide is CCCC(C)Oc1cc(C=CC(=O)NCCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC(C)CCC)c1O.

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

The InChIKey is UJFDQCDEVWNBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57NO5/c1-11-15-25(3)42-31-23-28(24-32(35(31)41)43-26(4)16-12-2)18-19-33(39)38-20-14-13-17-27-21-29(36(5,6)7)34(40)30(22-27)37(8,9)10/h18-19,21-26,40-41H,11-17,20H2,1-10H3,(H,38,39).

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

N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide has a molecular weight of 595.87 g/mol, XLogP of 8.98, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-3-[4-hydroxy-3,5-di(pentan-2-yloxy)phenyl]prop-2-enamide is sourced from PubChem (CID 90922718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).