3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one

C23H25F2NO5 — CID 164932568

About 3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one

3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one (PubChem CID 164932568) has the molecular formula C23H25F2NO5 and a molecular weight of 433.45 g/mol. Its IUPAC name is 3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one
• PubChem CID: 164932568
• Molecular Formula: C23H25F2NO5
• Molecular Weight: 433.45 g/mol
• Exact Mass: 433.17
• IUPAC Name: 3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one
• SMILES: CCOc1ccccc1C(=O)CCc1coc(C2=CCC(OC)(OCC(F)F)C=C2)n1
• InChI: InChI=1S/C23H25F2NO5/c1-3-29-20-7-5-4-6-18(20)19(27)9-8-17-14-30-22(26-17)16-10-12-23(28-2,13-11-16)31-15-21(24)25/h4-7,10-12,14,21H,3,8-9,13,15H2,1-2H3
• InChIKey: MIVYGEDNZQZRMH-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 70.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.45
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one?

The IUPAC name of 3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one (CID 164932568) is 3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one.

What is the SMILES notation for 3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one?

The canonical SMILES for 3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one is CCOc1ccccc1C(=O)CCc1coc(C2=CCC(OC)(OCC(F)F)C=C2)n1.

What is the InChIKey of 3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one?

The InChIKey is MIVYGEDNZQZRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO5/c1-3-29-20-7-5-4-6-18(20)19(27)9-8-17-14-30-22(26-17)16-10-12-23(28-2,13-11-16)31-15-21(24)25/h4-7,10-12,14,21H,3,8-9,13,15H2,1-2H3.

What are the key properties of 3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one?

3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one has a molecular weight of 433.45 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(2,2-difluoroethoxy)-4-methoxycyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one is sourced from PubChem (CID 164932568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).