ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate

C28H37N3O3 — CID 89045776

About ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate

ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate (PubChem CID 89045776) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate
• PubChem CID: 89045776
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate
• SMILES: C=C=C(C1=C(C)CC(C)(C)CC1)c1nc(-c2cc(C)c(CCNCC(=O)OCC)c(C)c2)no1
• InChI: InChI=1S/C28H37N3O3/c1-8-22(24-10-12-28(6,7)16-20(24)5)27-30-26(31-34-27)21-14-18(3)23(19(4)15-21)11-13-29-17-25(32)33-9-2/h14-15,29H,1,9-13,16-17H2,2-7H3
• InChIKey: PHRBSIWHLCWLSQ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate?

The IUPAC name of ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate (CID 89045776) is ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate.

What is the SMILES notation for ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate?

The canonical SMILES for ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate is C=C=C(C1=C(C)CC(C)(C)CC1)c1nc(-c2cc(C)c(CCNCC(=O)OCC)c(C)c2)no1.

What is the InChIKey of ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate?

The InChIKey is PHRBSIWHLCWLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-8-22(24-10-12-28(6,7)16-20(24)5)27-30-26(31-34-27)21-14-18(3)23(19(4)15-21)11-13-29-17-25(32)33-9-2/h14-15,29H,1,9-13,16-17H2,2-7H3.

What are the key properties of ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate?

ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate has a molecular weight of 463.62 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate is sourced from PubChem (CID 89045776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).