2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid

C27H20N3O3P — CID 143206536

IUPAC2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid
SMILESCC(Nc1c(C#N)c(-c2ccc(-c3cc4ccccc4o3)cc2)nc2ccc(P)cc12)C(=O)O
InChIInChI=1S/C27H20N3O3P/c1-15(27(31)32)29-26-20-13-19(34)10-11-22(20)30-25(21(26)14-28)17-8-6-16(7-9-17)24-12-18-4-2-3-5-23(18)33-24/h2-13,15H,34H2,1H3,(H,29,30)(H,31,32)
InChIKeyDUNBSKBSPLEBJO-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.57
Rot. Bonds5

About 2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid

2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid (PubChem CID 143206536) has the molecular formula C27H20N3O3P and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid
PubChem CID143206536
Molecular FormulaC27H20N3O3P
Molecular Weight465.45 g/mol
Exact Mass465.12
IUPAC Name2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid
SMILESCC(Nc1c(C#N)c(-c2ccc(-c3cc4ccccc4o3)cc2)nc2ccc(P)cc12)C(=O)O
InChIInChI=1S/C27H20N3O3P/c1-15(27(31)32)29-26-20-13-19(34)10-11-22(20)30-25(21(26)14-28)17-8-6-16(7-9-17)24-12-18-4-2-3-5-23(18)33-24/h2-13,15H,34H2,1H3,(H,29,30)(H,31,32)
InChIKeyDUNBSKBSPLEBJO-UHFFFAOYSA-N
XLogP5.57
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid?
The IUPAC name of 2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid (CID 143206536) is 2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid is CC(Nc1c(C#N)c(-c2ccc(-c3cc4ccccc4o3)cc2)nc2ccc(P)cc12)C(=O)O.
What is the InChIKey of 2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid?
The InChIKey is DUNBSKBSPLEBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N3O3P/c1-15(27(31)32)29-26-20-13-19(34)10-11-22(20)30-25(21(26)14-28)17-8-6-16(7-9-17)24-12-18-4-2-3-5-23(18)33-24/h2-13,15H,34H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid?
2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid has a molecular weight of 465.45 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1-benzofuran-2-yl)phenyl]-3-cyano-6-phosphanylquinolin-4-yl]amino]propanoic acid is sourced from PubChem (CID 143206536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).