2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid

C27H19ClN2O5 — CID 50884029

About 2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 50884029) has the molecular formula C27H19ClN2O5 and a molecular weight of 486.91 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 50884029
• Molecular Formula: C27H19ClN2O5
• Molecular Weight: 486.91 g/mol
• Exact Mass: 486.10
• IUPAC Name: 2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
• InChI: InChI=1S/C27H19ClN2O5/c1-16-20(14-19-8-10-24(35-19)18-7-9-23(28)21(13-18)27(33)34)25(31)30(26(32)22(16)15-29)12-11-17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3,(H,33,34)/b20-14+
• InChIKey: BKSKRLKISGEEMG-XSFVSMFZSA-N
• XLogP: 5.13
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.91
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid (CID 50884029) is 2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid is CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.

What is the InChIKey of 2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is BKSKRLKISGEEMG-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H19ClN2O5/c1-16-20(14-19-8-10-24(35-19)18-7-9-23(28)21(13-18)27(33)34)25(31)30(26(32)22(16)15-29)12-11-17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3,(H,33,34)/b20-14+.

What are the key properties of 2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid?

2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 486.91 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 50884029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).