N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide

C30H42N2O4 — CID 118554575

About N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide

N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide (PubChem CID 118554575) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide.

Molecular Properties

• Compound Name: N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide
• PubChem CID: 118554575
• Molecular Formula: C30H42N2O4
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.31
• IUPAC Name: N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide
• SMILES: Cc1cc(CCC(=O)NNC(=O)CCc2cc(C(C)(C)C)c3c(c2)C(C)(C)O3)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C30H42N2O4/c1-18-14-19(15-21(26(18)35)28(2,3)4)10-12-24(33)31-32-25(34)13-11-20-16-22(29(5,6)7)27-23(17-20)30(8,9)36-27/h14-17,35H,10-13H2,1-9H3,(H,31,33)(H,32,34)
• InChIKey: OCYGZCXRTSPEAB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide?

The IUPAC name of N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide (CID 118554575) is N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide.

What is the SMILES notation for N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide?

The canonical SMILES for N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide is Cc1cc(CCC(=O)NNC(=O)CCc2cc(C(C)(C)C)c3c(c2)C(C)(C)O3)cc(C(C)(C)C)c1O.

What is the InChIKey of N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide?

The InChIKey is OCYGZCXRTSPEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-18-14-19(15-21(26(18)35)28(2,3)4)10-12-24(33)31-32-25(34)13-11-20-16-22(29(5,6)7)27-23(17-20)30(8,9)36-27/h14-17,35H,10-13H2,1-9H3,(H,31,33)(H,32,34).

What are the key properties of N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide?

N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide has a molecular weight of 494.68 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoyl]-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanehydrazide is sourced from PubChem (CID 118554575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).