ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate

C21H21FN2O4 — CID 48670345

IUPACethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)C(C)Oc1cccc(C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4/c1-3-27-20(25)12-19(16-7-9-17(22)10-8-16)24-21(26)14(2)28-18-6-4-5-15(11-18)13-23/h4-11,14,19H,3,12H2,1-2H3,(H,24,26)
InChIKeyDKIMECPWJCKYBN-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.28
Rot. Bonds8

About ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate

ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate (PubChem CID 48670345) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate
PubChem CID48670345
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Nameethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)C(C)Oc1cccc(C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4/c1-3-27-20(25)12-19(16-7-9-17(22)10-8-16)24-21(26)14(2)28-18-6-4-5-15(11-18)13-23/h4-11,14,19H,3,12H2,1-2H3,(H,24,26)
InChIKeyDKIMECPWJCKYBN-UHFFFAOYSA-N
XLogP3.28
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3-cyanophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 7964302
2-(3-cyanophenoxy)-N-methylpropanamide
CID 43085589
2-(4-fluorophenoxy)-N-[1-(4-methylphenyl)propyl]propanamide
CID 17328401
ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate
CID 119307170
(2S)-2-(3-cyanophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 7964261
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate
CID 167929050
2-(3-cyanophenoxy)-N-(2-fluoro-4-methylphenyl)propanamide
CID 75800083
ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate
CID 12986288
(2R)-2-(3-cyanophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7964267
ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78659294

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate (CID 48670345) is ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate is CCOC(=O)CC(NC(=O)C(C)Oc1cccc(C#N)c1)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate?
The InChIKey is DKIMECPWJCKYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-3-27-20(25)12-19(16-7-9-17(22)10-8-16)24-21(26)14(2)28-18-6-4-5-15(11-18)13-23/h4-11,14,19H,3,12H2,1-2H3,(H,24,26).
What are the key properties of ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate?
ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate has a molecular weight of 384.41 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 48670345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).