2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole

C29H31F2NO4 — CID 142150450

About 2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole

2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole (PubChem CID 142150450) has the molecular formula C29H31F2NO4 and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole
• PubChem CID: 142150450
• Molecular Formula: C29H31F2NO4
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.22
• IUPAC Name: 2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole
• SMILES: C=C(CCC1=CCCc2c(OCCc3nc(-c4ccc(OC(F)F)cc4)oc3C)cccc21)OCC
• InChI: InChI=1S/C29H31F2NO4/c1-4-33-19(2)11-12-21-7-5-9-25-24(21)8-6-10-27(25)34-18-17-26-20(3)35-28(32-26)22-13-15-23(16-14-22)36-29(30)31/h6-8,10,13-16,29H,2,4-5,9,11-12,17-18H2,1,3H3
• InChIKey: GUSZJJXOHVBYLT-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 53.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole?

The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole (CID 142150450) is 2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole.

What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole?

The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole is C=C(CCC1=CCCc2c(OCCc3nc(-c4ccc(OC(F)F)cc4)oc3C)cccc21)OCC.

What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole?

The InChIKey is GUSZJJXOHVBYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO4/c1-4-33-19(2)11-12-21-7-5-9-25-24(21)8-6-10-27(25)34-18-17-26-20(3)35-28(32-26)22-13-15-23(16-14-22)36-29(30)31/h6-8,10,13-16,29H,2,4-5,9,11-12,17-18H2,1,3H3.

What are the key properties of 2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole?

2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole has a molecular weight of 495.57 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 142150450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).