[cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate

C29H23ClF3NO4 — CID 173433711

About [cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate

[cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 173433711) has the molecular formula C29H23ClF3NO4 and a molecular weight of 541.95 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 173433711
• Molecular Formula: C29H23ClF3NO4
• Molecular Weight: 541.95 g/mol
• Exact Mass: 541.13
• IUPAC Name: [cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: COc1c(F)cc(C(Cl)=CC2C(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)C2(C)C)c(F)c1F
• InChI: InChI=1S/C29H23ClF3NO4/c1-29(2)20(14-21(30)19-13-22(31)27(36-3)26(33)25(19)32)24(29)28(35)38-23(15-34)16-8-7-11-18(12-16)37-17-9-5-4-6-10-17/h4-14,20,23-24H,1-3H3
• InChIKey: BILBBCSIPROKJY-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 68.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.95
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 173433711) is [cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate is COc1c(F)cc(C(Cl)=CC2C(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)C2(C)C)c(F)c1F.

What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is BILBBCSIPROKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3NO4/c1-29(2)20(14-21(30)19-13-22(31)27(36-3)26(33)25(19)32)24(29)28(35)38-23(15-34)16-8-7-11-18(12-16)37-17-9-5-4-6-10-17/h4-14,20,23-24H,1-3H3.

What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate?

[cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 541.95 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [cyano-(3-phenoxyphenyl)methyl] 3-[2-chloro-2-(2,3,5-trifluoro-4-methoxyphenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 173433711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).