2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid

C25H19F2NO5 — CID 10297690

IUPAC2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3ccc(F)c(F)c3)ccc2o1
InChIInChI=1S/C25H19F2NO5/c26-20-8-6-17(13-21(20)27)16-7-9-23-18(11-16)12-19(33-23)14-32-25(31)28-22(24(29)30)10-15-4-2-1-3-5-15/h1-9,11-13,22H,10,14H2,(H,28,31)(H,29,30)
InChIKeyYLXAHDJKASPROE-UHFFFAOYSA-N
MW451.43 g/mol
LogP5.30
Rot. Bonds7

About 2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid

2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 10297690) has the molecular formula C25H19F2NO5 and a molecular weight of 451.43 g/mol. Its IUPAC name is 2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
PubChem CID10297690
Molecular FormulaC25H19F2NO5
Molecular Weight451.43 g/mol
Exact Mass451.12
IUPAC Name2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3ccc(F)c(F)c3)ccc2o1
InChIInChI=1S/C25H19F2NO5/c26-20-8-6-17(13-21(20)27)16-7-9-23-18(11-16)12-19(33-23)14-32-25(31)28-22(24(29)30)10-15-4-2-1-3-5-15/h1-9,11-13,22H,10,14H2,(H,28,31)(H,29,30)
InChIKeyYLXAHDJKASPROE-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
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
3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid
CID 10204313
(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 12990917
2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 22062789
(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-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 22062796
(2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69428543
2-[(2-benzyl-1-benzofuran-5-yl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 10137483

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid (CID 10297690) is 2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)OCc1cc2cc(-c3ccc(F)c(F)c3)ccc2o1.
What is the InChIKey of 2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is YLXAHDJKASPROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO5/c26-20-8-6-17(13-21(20)27)16-7-9-23-18(11-16)12-19(33-23)14-32-25(31)28-22(24(29)30)10-15-4-2-1-3-5-15/h1-9,11-13,22H,10,14H2,(H,28,31)(H,29,30).
What are the key properties of 2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid?
2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic 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 2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10297690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).