2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid

C33H24N2O4 — CID 69298204

IUPAC2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)nc1
InChIInChI=1S/C33H24N2O4/c36-32(35-29(33(37)38)19-21-7-2-1-3-8-21)24-17-18-28(34-20-24)23-15-13-22(14-16-23)25-10-6-11-27-26-9-4-5-12-30(26)39-31(25)27/h1-18,20,29H,19H2,(H,35,36)(H,37,38)
InChIKeyDDFFVHLURJIHEH-UHFFFAOYSA-N
MW512.57 g/mol
LogP6.74
Rot. Bonds7

About 2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid

2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 69298204) has the molecular formula C33H24N2O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID69298204
Molecular FormulaC33H24N2O4
Molecular Weight512.57 g/mol
Exact Mass512.17
IUPAC Name2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)nc1
InChIInChI=1S/C33H24N2O4/c36-32(35-29(33(37)38)19-21-7-2-1-3-8-21)24-17-18-28(34-20-24)23-15-13-22(14-16-23)25-10-6-11-27-26-9-4-5-12-30(26)39-31(25)27/h1-18,20,29H,19H2,(H,35,36)(H,37,38)
InChIKeyDDFFVHLURJIHEH-UHFFFAOYSA-N
XLogP6.74
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 69298204) is 2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)nc1.
What is the InChIKey of 2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is DDFFVHLURJIHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O4/c36-32(35-29(33(37)38)19-21-7-2-1-3-8-21)24-17-18-28(34-20-24)23-15-13-22(14-16-23)25-10-6-11-27-26-9-4-5-12-30(26)39-31(25)27/h1-18,20,29H,19H2,(H,35,36)(H,37,38).
What are the key properties of 2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid?
2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 512.57 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 69298204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).