[3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate

C31H32F2O9 — CID 21036042

IUPAC[3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate
SMILESCCC1(COCOc2ccc(C(=O)Oc3ccc(OCOc4ccc(OCC5CO5)cc4)c(C(F)F)c3)cc2)COC1
InChIInChI=1S/C31H32F2O9/c1-2-31(16-35-17-31)18-36-19-39-23-5-3-21(4-6-23)30(34)42-25-11-12-28(27(13-25)29(32)33)41-20-40-24-9-7-22(8-10-24)37-14-26-15-38-26/h3-13,26,29H,2,14-20H2,1H3
InChIKeyFNAPWLPXKPOQNP-UHFFFAOYSA-N
MW586.58 g/mol
LogP5.82
Rot. Bonds16

About [3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate

[3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate (PubChem CID 21036042) has the molecular formula C31H32F2O9 and a molecular weight of 586.58 g/mol. Its IUPAC name is [3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate.

Molecular Properties

Compound Name[3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate
PubChem CID21036042
Molecular FormulaC31H32F2O9
Molecular Weight586.58 g/mol
Exact Mass586.20
IUPAC Name[3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate
SMILESCCC1(COCOc2ccc(C(=O)Oc3ccc(OCOc4ccc(OCC5CO5)cc4)c(C(F)F)c3)cc2)COC1
InChIInChI=1S/C31H32F2O9/c1-2-31(16-35-17-31)18-36-19-39-23-5-3-21(4-6-23)30(34)42-25-11-12-28(27(13-25)29(32)33)41-20-40-24-9-7-22(8-10-24)37-14-26-15-38-26/h3-13,26,29H,2,14-20H2,1H3
InChIKeyFNAPWLPXKPOQNP-UHFFFAOYSA-N
XLogP5.82
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate?
The IUPAC name of [3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate (CID 21036042) is [3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate.
What is the SMILES notation for [3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate?
The canonical SMILES for [3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate is CCC1(COCOc2ccc(C(=O)Oc3ccc(OCOc4ccc(OCC5CO5)cc4)c(C(F)F)c3)cc2)COC1.
What is the InChIKey of [3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate?
The InChIKey is FNAPWLPXKPOQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2O9/c1-2-31(16-35-17-31)18-36-19-39-23-5-3-21(4-6-23)30(34)42-25-11-12-28(27(13-25)29(32)33)41-20-40-24-9-7-22(8-10-24)37-14-26-15-38-26/h3-13,26,29H,2,14-20H2,1H3.
What are the key properties of [3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate?
[3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate has a molecular weight of 586.58 g/mol, XLogP of 5.82, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-4-[[4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate is sourced from PubChem (CID 21036042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).