[cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C28H31NO5 — CID 102056669

About [cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

[cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 102056669) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 102056669
• Molecular Formula: C28H31NO5
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.22
• IUPAC Name: [cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CCC(C)OC(=O)/C(C)=C/C1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
• InChI: InChI=1S/C28H31NO5/c1-6-19(3)32-26(30)18(2)15-23-25(28(23,4)5)27(31)34-24(17-29)20-11-10-14-22(16-20)33-21-12-8-7-9-13-21/h7-16,19,23-25H,6H2,1-5H3/b18-15+
• InChIKey: KYBAXUCNPXZTNW-OBGWFSINSA-N
• XLogP: 6.15
• TPSA: 85.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 102056669) is [cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CCC(C)OC(=O)/C(C)=C/C1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C.

What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is KYBAXUCNPXZTNW-OBGWFSINSA-N. The full InChI is InChI=1S/C28H31NO5/c1-6-19(3)32-26(30)18(2)15-23-25(28(23,4)5)27(31)34-24(17-29)20-11-10-14-22(16-20)33-21-12-8-7-9-13-21/h7-16,19,23-25H,6H2,1-5H3/b18-15+.

What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

[cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [cyano-(3-phenoxyphenyl)methyl] 3-[(E)-3-butan-2-yloxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 102056669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).