1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea

C24H31N3O3 — CID 143051889

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea (PubChem CID 143051889) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea
• PubChem CID: 143051889
• Molecular Formula: C24H31N3O3
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.24
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea
• SMILES: C=C(/C=C\C=C(C)C)CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1
• InChI: InChI=1S/C24H31N3O3/c1-17(2)8-7-9-18(3)14-15-29-20-12-10-19(11-13-20)25-23(28)26-22-16-21(30-27-22)24(4,5)6/h7-13,16H,3,14-15H2,1-2,4-6H3,(H2,25,26,27,28)/b9-7-
• InChIKey: ZEYXEKXVPPDCFN-CLFYSBASSA-N
• XLogP: 6.46
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea (CID 143051889) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea is C=C(/C=C\C=C(C)C)CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea?

The InChIKey is ZEYXEKXVPPDCFN-CLFYSBASSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17(2)8-7-9-18(3)14-15-29-20-12-10-19(11-13-20)25-23(28)26-22-16-21(30-27-22)24(4,5)6/h7-13,16H,3,14-15H2,1-2,4-6H3,(H2,25,26,27,28)/b9-7-.

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea has a molecular weight of 409.53 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea is sourced from PubChem (CID 143051889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).