2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid

C23H19N3O5 — CID 22062817

IUPAC2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid
SMILESO=C(NC(Cc1cccnn1)C(=O)O)OCc1cc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C23H19N3O5/c27-22(28)20(13-18-7-4-10-24-26-18)25-23(29)30-14-19-12-17-11-16(8-9-21(17)31-19)15-5-2-1-3-6-15/h1-12,20H,13-14H2,(H,25,29)(H,27,28)
InChIKeyWXSGWNKZMXQCKZ-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.81
Rot. Bonds7

About 2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid

2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid (PubChem CID 22062817) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid
PubChem CID22062817
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid
SMILESO=C(NC(Cc1cccnn1)C(=O)O)OCc1cc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C23H19N3O5/c27-22(28)20(13-18-7-4-10-24-26-18)25-23(29)30-14-19-12-17-11-16(8-9-21(17)31-19)15-5-2-1-3-6-15/h1-12,20H,13-14H2,(H,25,29)(H,27,28)
InChIKeyWXSGWNKZMXQCKZ-UHFFFAOYSA-N
XLogP3.81
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062809
3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062872
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
2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 10297690
(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 12990917
(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-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid
CID 10204313
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid?
The IUPAC name of 2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid (CID 22062817) is 2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid.
What is the SMILES notation for 2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid?
The canonical SMILES for 2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid is O=C(NC(Cc1cccnn1)C(=O)O)OCc1cc2cc(-c3ccccc3)ccc2o1.
What is the InChIKey of 2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid?
The InChIKey is WXSGWNKZMXQCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c27-22(28)20(13-18-7-4-10-24-26-18)25-23(29)30-14-19-12-17-11-16(8-9-21(17)31-19)15-5-2-1-3-6-15/h1-12,20H,13-14H2,(H,25,29)(H,27,28).
What are the key properties of 2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid?
2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid has a molecular weight of 417.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid is sourced from PubChem (CID 22062817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).