2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid

C20H19FN2O3 — CID 11210419

IUPAC2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid
SMILESN#Cc1ccc2c(c1)COC2(CCCNCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3/c21-17-5-3-16(4-6-17)20(8-1-9-23-12-19(24)25)18-7-2-14(11-22)10-15(18)13-26-20/h2-7,10,23H,1,8-9,12-13H2,(H,24,25)
InChIKeyUMOOSINNKYLLDU-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.93
Rot. Bonds7

About 2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid

2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid (PubChem CID 11210419) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid
PubChem CID11210419
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid
SMILESN#Cc1ccc2c(c1)COC2(CCCNCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3/c21-17-5-3-16(4-6-17)20(8-1-9-23-12-19(24)25)18-7-2-14(11-22)10-15(18)13-26-20/h2-7,10,23H,1,8-9,12-13H2,(H,24,25)
InChIKeyUMOOSINNKYLLDU-UHFFFAOYSA-N
XLogP2.93
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.93
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-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid
CID 71587640
(2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile
CID 86595686
carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 175400257
(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
CID 71316005
1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
CID 121225262
(1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
CID 131708896
1-[3-[4-(5-fluoro-1H-indol-3-yl)butylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 18382458
[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid
CID 58600286
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide
CID 67107999
3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate
CID 158647530
tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate
CID 56950404
ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate
CID 71277304

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid?
The IUPAC name of 2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid (CID 11210419) is 2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid.
What is the SMILES notation for 2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid?
The canonical SMILES for 2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid is N#Cc1ccc2c(c1)COC2(CCCNCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid?
The InChIKey is UMOOSINNKYLLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c21-17-5-3-16(4-6-17)20(8-1-9-23-12-19(24)25)18-7-2-14(11-22)10-15(18)13-26-20/h2-7,10,23H,1,8-9,12-13H2,(H,24,25).
What are the key properties of 2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid?
2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid has a molecular weight of 354.38 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid is sourced from PubChem (CID 11210419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).