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

C25H20BrNO5 — CID 22062872

IUPAC3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
SMILESO=C(NC(Cc1ccc(Br)cc1)C(=O)O)OCc1cc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C25H20BrNO5/c26-20-9-6-16(7-10-20)12-22(24(28)29)27-25(30)31-15-21-14-19-13-18(8-11-23(19)32-21)17-4-2-1-3-5-17/h1-11,13-14,22H,12,15H2,(H,27,30)(H,28,29)
InChIKeyXPDNOTIISUFLRZ-UHFFFAOYSA-N
MW494.34 g/mol
LogP5.78
Rot. Bonds7

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

3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid (PubChem CID 22062872) has the molecular formula C25H20BrNO5 and a molecular weight of 494.34 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
PubChem CID22062872
Molecular FormulaC25H20BrNO5
Molecular Weight494.34 g/mol
Exact Mass493.05
IUPAC Name3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
SMILESO=C(NC(Cc1ccc(Br)cc1)C(=O)O)OCc1cc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C25H20BrNO5/c26-20-9-6-16(7-10-20)12-22(24(28)29)27-25(30)31-15-21-14-19-13-18(8-11-23(19)32-21)17-4-2-1-3-5-17/h1-11,13-14,22H,12,15H2,(H,27,30)(H,28,29)
InChIKeyXPDNOTIISUFLRZ-UHFFFAOYSA-N
XLogP5.78
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.34
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062809
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
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-(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-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69429127
(2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69428543
2-[(5-benzoyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 22062796
2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid
CID 22062817

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid (CID 22062872) is 3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid is O=C(NC(Cc1ccc(Br)cc1)C(=O)O)OCc1cc2cc(-c3ccccc3)ccc2o1.
What is the InChIKey of 3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid?
The InChIKey is XPDNOTIISUFLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO5/c26-20-9-6-16(7-10-20)12-22(24(28)29)27-25(30)31-15-21-14-19-13-18(8-11-23(19)32-21)17-4-2-1-3-5-17/h1-11,13-14,22H,12,15H2,(H,27,30)(H,28,29).
What are the key properties of 3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid?
3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid has a molecular weight of 494.34 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 22062872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).