[4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate

C33H35F3O10 — CID 21036090

About [4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate

[4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate (PubChem CID 21036090) has the molecular formula C33H35F3O10 and a molecular weight of 648.63 g/mol. Its IUPAC name is [4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate.

Molecular Properties

• Compound Name: [4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate
• PubChem CID: 21036090
• Molecular Formula: C33H35F3O10
• Molecular Weight: 648.63 g/mol
• Exact Mass: 648.22
• IUPAC Name: [4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate
• SMILES: CC1(COCOc2ccc(OCOc3ccc(OC(=O)c4ccc(OCOCC5(C)COC5)cc4)cc3C(F)(F)F)cc2)COC1
• InChI: InChI=1S/C33H35F3O10/c1-31(14-38-15-31)18-40-20-42-24-5-3-23(4-6-24)30(37)46-27-11-12-29(28(13-27)33(34,35)36)45-22-44-26-9-7-25(8-10-26)43-21-41-19-32(2)16-39-17-32/h3-13H,14-22H2,1-2H3
• InChIKey: BYTUBZQCKAEROK-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.63
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate?

The IUPAC name of [4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate (CID 21036090) is [4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate.

What is the SMILES notation for [4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate?

The canonical SMILES for [4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate is CC1(COCOc2ccc(OCOc3ccc(OC(=O)c4ccc(OCOCC5(C)COC5)cc4)cc3C(F)(F)F)cc2)COC1.

What is the InChIKey of [4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate?

The InChIKey is BYTUBZQCKAEROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3O10/c1-31(14-38-15-31)18-40-20-42-24-5-3-23(4-6-24)30(37)46-27-11-12-29(28(13-27)33(34,35)36)45-22-44-26-9-7-25(8-10-26)43-21-41-19-32(2)16-39-17-32/h3-13H,14-22H2,1-2H3.

What are the key properties of [4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate?

[4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate has a molecular weight of 648.63 g/mol, XLogP of 6.12, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate is sourced from PubChem (CID 21036090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).