4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid

C19H20FNO4 — CID 20986012

IUPAC4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C19H20FNO4/c20-16-6-4-15(5-7-16)13-25-17-3-1-2-14(12-17)10-11-21-18(22)8-9-19(23)24/h1-7,12H,8-11,13H2,(H,21,22)(H,23,24)
InChIKeyGTXYGEHXKLCFPO-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.93
Rot. Bonds9

About 4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid

4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid (PubChem CID 20986012) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
PubChem CID20986012
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C19H20FNO4/c20-16-6-4-15(5-7-16)13-25-17-3-1-2-14(12-17)10-11-21-18(22)8-9-19(23)24/h1-7,12H,8-11,13H2,(H,21,22)(H,23,24)
InChIKeyGTXYGEHXKLCFPO-UHFFFAOYSA-N
XLogP2.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[3-[(4-chlorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22680888
4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
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4-oxo-4-[2-[3-(2-phenylethoxy)phenyl]ethylamino]butanoic acid
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N-[2-(3-phenylmethoxyphenyl)ethyl]pentanamide
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4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
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4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
CID 170649983
4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22685572
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986
2-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
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N-[2-(3-methoxyphenyl)ethyl]-2-(3-phenylmethoxyphenyl)acetamide
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N-[2-(4-fluorophenyl)ethyl]-3-phenoxypropanamide
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2-(3-phenylmethoxyphenyl)ethanamine;N-[2-(3-phenylmethoxyphenyl)ethyl]propanamide
CID 159272620

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid (CID 20986012) is 4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCc1cccc(OCc2ccc(F)cc2)c1.
What is the InChIKey of 4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The InChIKey is GTXYGEHXKLCFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c20-16-6-4-15(5-7-16)13-25-17-3-1-2-14(12-17)10-11-21-18(22)8-9-19(23)24/h1-7,12H,8-11,13H2,(H,21,22)(H,23,24).
What are the key properties of 4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid?
4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid has a molecular weight of 345.37 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20986012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).