ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate

C33H33NO3 — CID 66578299

About ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate

ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate (PubChem CID 66578299) has the molecular formula C33H33NO3 and a molecular weight of 491.63 g/mol. Its IUPAC name is ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
• PubChem CID: 66578299
• Molecular Formula: C33H33NO3
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.25
• IUPAC Name: ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
• SMILES: CCOC(=O)CC1(c2ccc(-c3ccc(-c4onc(C)c4CC=CCc4ccccc4)cc3)cc2)CC1
• InChI: InChI=1S/C33H33NO3/c1-3-36-31(35)23-33(21-22-33)29-19-17-27(18-20-29)26-13-15-28(16-14-26)32-30(24(2)34-37-32)12-8-7-11-25-9-5-4-6-10-25/h4-10,13-20H,3,11-12,21-23H2,1-2H3
• InChIKey: NBCMEFRAQIIISJ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 52.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate?

The IUPAC name of ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate (CID 66578299) is ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate.

What is the SMILES notation for ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate?

The canonical SMILES for ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate is CCOC(=O)CC1(c2ccc(-c3ccc(-c4onc(C)c4CC=CCc4ccccc4)cc3)cc2)CC1.

What is the InChIKey of ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate?

The InChIKey is NBCMEFRAQIIISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO3/c1-3-36-31(35)23-33(21-22-33)29-19-17-27(18-20-29)26-13-15-28(16-14-26)32-30(24(2)34-37-32)12-8-7-11-25-9-5-4-6-10-25/h4-10,13-20H,3,11-12,21-23H2,1-2H3.

What are the key properties of ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate?

ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate has a molecular weight of 491.63 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate is sourced from PubChem (CID 66578299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).