ethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate

C23H21F2NO4 — CID 23136476

IUPACethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2cccc(Oc3ccccn3)c2)c(F)c1
InChIInChI=1S/C23H21F2NO4/c1-2-28-22(27)10-9-16-13-19(24)23(20(25)14-16)29-15-17-6-5-7-18(12-17)30-21-8-3-4-11-26-21/h3-8,11-14H,2,9-10,15H2,1H3
InChIKeyASOPHXFKFXZAQG-UHFFFAOYSA-N
MW413.42 g/mol
LogP5.23
Rot. Bonds9

About ethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate

ethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate (PubChem CID 23136476) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 g/mol. Its IUPAC name is ethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate
PubChem CID23136476
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Nameethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2cccc(Oc3ccccn3)c2)c(F)c1
InChIInChI=1S/C23H21F2NO4/c1-2-28-22(27)10-9-16-13-19(24)23(20(25)14-16)29-15-17-6-5-7-18(12-17)30-21-8-3-4-11-26-21/h3-8,11-14H,2,9-10,15H2,1H3
InChIKeyASOPHXFKFXZAQG-UHFFFAOYSA-N
XLogP5.23
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate (CID 23136476) is ethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate is CCOC(=O)CCc1cc(F)c(OCc2cccc(Oc3ccccn3)c2)c(F)c1.
What is the InChIKey of ethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate?
The InChIKey is ASOPHXFKFXZAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-2-28-22(27)10-9-16-13-19(24)23(20(25)14-16)29-15-17-6-5-7-18(12-17)30-21-8-3-4-11-26-21/h3-8,11-14H,2,9-10,15H2,1H3.
What are the key properties of ethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate?
ethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate has a molecular weight of 413.42 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-difluoro-4-[(3-pyridin-2-yloxyphenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 23136476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).