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

C33H35F3O10 — CID 21036090

IUPAC[4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate
SMILESCC1(COCOc2ccc(OCOc3ccc(OC(=O)c4ccc(OCOCC5(C)COC5)cc4)cc3C(F)(F)F)cc2)COC1
InChIInChI=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
InChIKeyBYTUBZQCKAEROK-UHFFFAOYSA-N
MW648.63 g/mol
LogP6.12
Rot. Bonds16

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 CID21036090
Molecular FormulaC33H35F3O10
Molecular Weight648.63 g/mol
Exact Mass648.22
IUPAC Name[4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate
SMILESCC1(COCOc2ccc(OCOc3ccc(OC(=O)c4ccc(OCOCC5(C)COC5)cc4)cc3C(F)(F)F)cc2)COC1
InChIInChI=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
InChIKeyBYTUBZQCKAEROK-UHFFFAOYSA-N
XLogP6.12
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.63
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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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).