4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid

C20H22FNO5 — CID 22683551

IUPAC4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1cccc(OCCOc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO5/c21-16-4-6-17(7-5-16)26-12-13-27-18-3-1-2-15(14-18)10-11-22-19(23)8-9-20(24)25/h1-7,14H,8-13H2,(H,22,23)(H,24,25)
InChIKeyPAEAWWRVOWWQDQ-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.81
Rot. Bonds11

About 4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid

4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid (PubChem CID 22683551) has the molecular formula C20H22FNO5 and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
PubChem CID22683551
Molecular FormulaC20H22FNO5
Molecular Weight375.40 g/mol
Exact Mass375.15
IUPAC Name4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1cccc(OCCOc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO5/c21-16-4-6-17(7-5-16)26-12-13-27-18-3-1-2-15(14-18)10-11-22-19(23)8-9-20(24)25/h1-7,14H,8-13H2,(H,22,23)(H,24,25)
InChIKeyPAEAWWRVOWWQDQ-UHFFFAOYSA-N
XLogP2.81
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20986012
4-oxo-4-[2-[3-(2-phenylethoxy)phenyl]ethylamino]butanoic acid
CID 20991274
4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 22682317
4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22685572
N-[2-(4-fluorophenyl)ethyl]-3-phenoxypropanamide
CID 110755527
4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
CID 170649983
4-[2-[3-[(4-chlorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22680888
3-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]propanoic acid
CID 142194169
4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22682762
N-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3-phenoxypropanamide
CID 112993396
N-[2-(3-chlorophenyl)ethyl]-3-phenoxypropanamide
CID 113098409
4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107855890

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid (CID 22683551) is 4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCc1cccc(OCCOc2ccc(F)cc2)c1.
What is the InChIKey of 4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The InChIKey is PAEAWWRVOWWQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5/c21-16-4-6-17(7-5-16)26-12-13-27-18-3-1-2-15(14-18)10-11-22-19(23)8-9-20(24)25/h1-7,14H,8-13H2,(H,22,23)(H,24,25).
What are the key properties of 4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid has a molecular weight of 375.40 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22683551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).