[2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate

C25H20F6O4 — CID 141308176

IUPAC[2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate
SMILESCCOc1c(F)c(F)c(C(C)c2ccc(C(=O)Oc3ccccc3OC(C)(F)F)cc2)c(F)c1F
InChIInChI=1S/C25H20F6O4/c1-4-33-23-21(28)19(26)18(20(27)22(23)29)13(2)14-9-11-15(12-10-14)24(32)34-16-7-5-6-8-17(16)35-25(3,30)31/h5-13H,4H2,1-3H3
InChIKeyAQRWXPLPDXCNHM-UHFFFAOYSA-N
MW498.42 g/mol
LogP7.00
Rot. Bonds8

About [2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate

[2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate (PubChem CID 141308176) has the molecular formula C25H20F6O4 and a molecular weight of 498.42 g/mol. Its IUPAC name is [2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate.

Molecular Properties

Compound Name[2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate
PubChem CID141308176
Molecular FormulaC25H20F6O4
Molecular Weight498.42 g/mol
Exact Mass498.13
IUPAC Name[2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate
SMILESCCOc1c(F)c(F)c(C(C)c2ccc(C(=O)Oc3ccccc3OC(C)(F)F)cc2)c(F)c1F
InChIInChI=1S/C25H20F6O4/c1-4-33-23-21(28)19(26)18(20(27)22(23)29)13(2)14-9-11-15(12-10-14)24(32)34-16-7-5-6-8-17(16)35-25(3,30)31/h5-13H,4H2,1-3H3
InChIKeyAQRWXPLPDXCNHM-UHFFFAOYSA-N
XLogP7.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate?
The IUPAC name of [2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate (CID 141308176) is [2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate.
What is the SMILES notation for [2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate?
The canonical SMILES for [2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate is CCOc1c(F)c(F)c(C(C)c2ccc(C(=O)Oc3ccccc3OC(C)(F)F)cc2)c(F)c1F.
What is the InChIKey of [2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate?
The InChIKey is AQRWXPLPDXCNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6O4/c1-4-33-23-21(28)19(26)18(20(27)22(23)29)13(2)14-9-11-15(12-10-14)24(32)34-16-7-5-6-8-17(16)35-25(3,30)31/h5-13H,4H2,1-3H3.
What are the key properties of [2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate?
[2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate has a molecular weight of 498.42 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-difluoroethoxy)phenyl] 4-[1-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethyl]benzoate is sourced from PubChem (CID 141308176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).