(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

C28H26Cl2N2O5 — CID 19111719

About (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19111719) has the molecular formula C28H26Cl2N2O5 and a molecular weight of 541.43 g/mol. Its IUPAC name is (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
• PubChem CID: 19111719
• Molecular Formula: C28H26Cl2N2O5
• Molecular Weight: 541.43 g/mol
• Exact Mass: 540.12
• IUPAC Name: (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
• SMILES: CCOc1cc(/C=C2/C(=O)N(CC3CCCO3)C(=O)C(C#N)=C2C)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H26Cl2N2O5/c1-3-35-26-12-18(6-9-25(26)37-16-19-7-8-20(29)13-24(19)30)11-22-17(2)23(14-31)28(34)32(27(22)33)15-21-5-4-10-36-21/h6-9,11-13,21H,3-5,10,15-16H2,1-2H3/b22-11+
• InChIKey: BXKFCABRLCACLR-SSDVNMTOSA-N
• XLogP: 5.74
• TPSA: 88.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	5.74
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 (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (CID 19111719) is (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.

What is the SMILES notation for (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is CCOc1cc(/C=C2/C(=O)N(CC3CCCO3)C(=O)C(C#N)=C2C)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

The InChIKey is BXKFCABRLCACLR-SSDVNMTOSA-N. The full InChI is InChI=1S/C28H26Cl2N2O5/c1-3-35-26-12-18(6-9-25(26)37-16-19-7-8-20(29)13-24(19)30)11-22-17(2)23(14-31)28(34)32(27(22)33)15-21-5-4-10-36-21/h6-9,11-13,21H,3-5,10,15-16H2,1-2H3/b22-11+.

What are the key properties of (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 541.43 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).