2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid

C24H19FN2O5 — CID 22062789

IUPAC2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid
SMILESO=C(NC(Cc1ccncc1)C(=O)O)OCc1cc2cc(-c3ccc(F)cc3)ccc2o1
InChIInChI=1S/C24H19FN2O5/c25-19-4-1-16(2-5-19)17-3-6-22-18(12-17)13-20(32-22)14-31-24(30)27-21(23(28)29)11-15-7-9-26-10-8-15/h1-10,12-13,21H,11,14H2,(H,27,30)(H,28,29)
InChIKeyNKSILEAFXFPCMO-UHFFFAOYSA-N
MW434.42 g/mol
LogP4.56
Rot. Bonds7

About 2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid

2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid (PubChem CID 22062789) has the molecular formula C24H19FN2O5 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid
PubChem CID22062789
Molecular FormulaC24H19FN2O5
Molecular Weight434.42 g/mol
Exact Mass434.13
IUPAC Name2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid
SMILESO=C(NC(Cc1ccncc1)C(=O)O)OCc1cc2cc(-c3ccc(F)cc3)ccc2o1
InChIInChI=1S/C24H19FN2O5/c25-19-4-1-16(2-5-19)17-3-6-22-18(12-17)13-20(32-22)14-31-24(30)27-21(23(28)29)11-15-7-9-26-10-8-15/h1-10,12-13,21H,11,14H2,(H,27,30)(H,28,29)
InChIKeyNKSILEAFXFPCMO-UHFFFAOYSA-N
XLogP4.56
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062809
(2R)-3-(4-fluorophenyl)-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 69429513
(2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69427618
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 12990931
3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid
CID 10204313
(2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69428543
2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 10297690
3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062872
(2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69429127
(2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69427394
(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 12990917
2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid
CID 22062817

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid (CID 22062789) is 2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid is O=C(NC(Cc1ccncc1)C(=O)O)OCc1cc2cc(-c3ccc(F)cc3)ccc2o1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid?
The InChIKey is NKSILEAFXFPCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O5/c25-19-4-1-16(2-5-19)17-3-6-22-18(12-17)13-20(32-22)14-31-24(30)27-21(23(28)29)11-15-7-9-26-10-8-15/h1-10,12-13,21H,11,14H2,(H,27,30)(H,28,29).
What are the key properties of 2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid?
2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid has a molecular weight of 434.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 22062789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).