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

C25H19F2NO5 — CID 10204313

IUPAC3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid
SMILESO=C(NC(Cc1ccc(F)cc1)C(=O)O)OCc1cc2cc(-c3ccccc3F)ccc2o1
InChIInChI=1S/C25H19F2NO5/c26-18-8-5-15(6-9-18)11-22(24(29)30)28-25(31)32-14-19-13-17-12-16(7-10-23(17)33-19)20-3-1-2-4-21(20)27/h1-10,12-13,22H,11,14H2,(H,28,31)(H,29,30)
InChIKeyCBYWEPHSOFVUTG-UHFFFAOYSA-N
MW451.43 g/mol
LogP5.30
Rot. Bonds7

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

3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid (PubChem CID 10204313) has the molecular formula C25H19F2NO5 and a molecular weight of 451.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid
PubChem CID10204313
Molecular FormulaC25H19F2NO5
Molecular Weight451.43 g/mol
Exact Mass451.12
IUPAC Name3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid
SMILESO=C(NC(Cc1ccc(F)cc1)C(=O)O)OCc1cc2cc(-c3ccccc3F)ccc2o1
InChIInChI=1S/C25H19F2NO5/c26-18-8-5-15(6-9-18)11-22(24(29)30)28-25(31)32-14-19-13-17-12-16(7-10-23(17)33-19)20-3-1-2-4-21(20)27/h1-10,12-13,22H,11,14H2,(H,28,31)(H,29,30)
InChIKeyCBYWEPHSOFVUTG-UHFFFAOYSA-N
XLogP5.30
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69427394
(2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69429127
2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 10297690
(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
2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 22062789
(2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69428543
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 12990931
3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062872
3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062809
(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 12990917
2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 22062796

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid (CID 10204313) is 3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid is O=C(NC(Cc1ccc(F)cc1)C(=O)O)OCc1cc2cc(-c3ccccc3F)ccc2o1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid?
The InChIKey is CBYWEPHSOFVUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO5/c26-18-8-5-15(6-9-18)11-22(24(29)30)28-25(31)32-14-19-13-17-12-16(7-10-23(17)33-19)20-3-1-2-4-21(20)27/h1-10,12-13,22H,11,14H2,(H,28,31)(H,29,30).
What are the key properties of 3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid?
3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid has a molecular weight of 451.43 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 10204313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).