ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate

C24H29F2NO4 — CID 22067773

IUPACethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1CCOc1ccccc1CCc1cccc(OC(F)F)c1
InChIInChI=1S/C24H29F2NO4/c1-2-29-24(28)27-15-6-9-20(27)14-16-30-22-11-4-3-8-19(22)13-12-18-7-5-10-21(17-18)31-23(25)26/h3-5,7-8,10-11,17,20,23H,2,6,9,12-16H2,1H3
InChIKeyZOIJMUZFHDJCKY-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.46
Rot. Bonds10

About ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate

ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate (PubChem CID 22067773) has the molecular formula C24H29F2NO4 and a molecular weight of 433.50 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
PubChem CID22067773
Molecular FormulaC24H29F2NO4
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Nameethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1CCOc1ccccc1CCc1cccc(OC(F)F)c1
InChIInChI=1S/C24H29F2NO4/c1-2-29-24(28)27-15-6-9-20(27)14-16-30-22-11-4-3-8-19(22)13-12-18-7-5-10-21(17-18)31-23(25)26/h3-5,7-8,10-11,17,20,23H,2,6,9,12-16H2,1H3
InChIKeyZOIJMUZFHDJCKY-UHFFFAOYSA-N
XLogP5.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate (CID 22067773) is ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCCC1CCOc1ccccc1CCc1cccc(OC(F)F)c1.
What is the InChIKey of ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is ZOIJMUZFHDJCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2NO4/c1-2-29-24(28)27-15-6-9-20(27)14-16-30-22-11-4-3-8-19(22)13-12-18-7-5-10-21(17-18)31-23(25)26/h3-5,7-8,10-11,17,20,23H,2,6,9,12-16H2,1H3.
What are the key properties of ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?
ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22067773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).