ethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate

C22H25F2NO4 — CID 23136360

IUPACethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2ccccc2N2CCOCC2)c(F)c1
InChIInChI=1S/C22H25F2NO4/c1-2-28-21(26)8-7-16-13-18(23)22(19(24)14-16)29-15-17-5-3-4-6-20(17)25-9-11-27-12-10-25/h3-6,13-14H,2,7-12,15H2,1H3
InChIKeyNQIQOHPEZHUJFH-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.88
Rot. Bonds8

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

ethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate (PubChem CID 23136360) has the molecular formula C22H25F2NO4 and a molecular weight of 405.44 g/mol. Its IUPAC name is ethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate
PubChem CID23136360
Molecular FormulaC22H25F2NO4
Molecular Weight405.44 g/mol
Exact Mass405.18
IUPAC Nameethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2ccccc2N2CCOCC2)c(F)c1
InChIInChI=1S/C22H25F2NO4/c1-2-28-21(26)8-7-16-13-18(23)22(19(24)14-16)29-15-17-5-3-4-6-20(17)25-9-11-27-12-10-25/h3-6,13-14H,2,7-12,15H2,1H3
InChIKeyNQIQOHPEZHUJFH-UHFFFAOYSA-N
XLogP3.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.88
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-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate (CID 23136360) is ethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate is CCOC(=O)CCc1cc(F)c(OCc2ccccc2N2CCOCC2)c(F)c1.
What is the InChIKey of ethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate?
The InChIKey is NQIQOHPEZHUJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO4/c1-2-28-21(26)8-7-16-13-18(23)22(19(24)14-16)29-15-17-5-3-4-6-20(17)25-9-11-27-12-10-25/h3-6,13-14H,2,7-12,15H2,1H3.
What are the key properties of ethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate?
ethyl 3-[3,5-difluoro-4-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate has a molecular weight of 405.44 g/mol, XLogP of 3.88, 8 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-[(2-morpholin-4-ylphenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 23136360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).