(2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate

C27H19ClN2O5 — CID 50886447

About (2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate

(2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (PubChem CID 50886447) has the molecular formula C27H19ClN2O5 and a molecular weight of 486.91 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 50886447
• Molecular Formula: C27H19ClN2O5
• Molecular Weight: 486.91 g/mol
• Exact Mass: 486.10
• IUPAC Name: (2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
• SMILES: CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)OCc3ccccc3Cl)cc2)o1
• InChI: InChI=1S/C27H19ClN2O5/c1-16-21(25(31)30(2)26(32)22(16)14-29)13-20-11-12-24(35-20)17-7-9-18(10-8-17)27(33)34-15-19-5-3-4-6-23(19)28/h3-13H,15H2,1-2H3/b21-13-
• InChIKey: JIJSQJMFISTABD-BKUYFWCQSA-N
• XLogP: 5.18
• TPSA: 100.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.91
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of (2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (CID 50886447) is (2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.

What is the SMILES notation for (2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?

The canonical SMILES for (2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)OCc3ccccc3Cl)cc2)o1.

What is the InChIKey of (2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?

The InChIKey is JIJSQJMFISTABD-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H19ClN2O5/c1-16-21(25(31)30(2)26(32)22(16)14-29)13-20-11-12-24(35-20)17-7-9-18(10-8-17)27(33)34-15-19-5-3-4-6-23(19)28/h3-13H,15H2,1-2H3/b21-13-.

What are the key properties of (2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?

(2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 486.91 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50886447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).