cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C24H19ClF5NO3 — CID 54259915

About cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54259915) has the molecular formula C24H19ClF5NO3 and a molecular weight of 499.86 g/mol. Its IUPAC name is cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 54259915
• Molecular Formula: C24H19ClF5NO3
• Molecular Weight: 499.86 g/mol
• Exact Mass: 499.10
• IUPAC Name: cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CC1(C)[C@H](C=C(Cl)C(F)(F)C(F)(F)F)[C@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C24H19ClF5NO3/c1-22(2)17(12-19(25)23(26,27)24(28,29)30)20(22)21(32)34-18(13-31)14-7-6-10-16(11-14)33-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18?,20+/m1/s1
• InChIKey: RCTSNOZOSMPMGH-IKCNDWCXSA-N
• XLogP: 7.18
• TPSA: 59.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.86
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54259915) is cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(Cl)C(F)(F)C(F)(F)F)[C@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1.

What is the InChIKey of cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is RCTSNOZOSMPMGH-IKCNDWCXSA-N. The full InChI is InChI=1S/C24H19ClF5NO3/c1-22(2)17(12-19(25)23(26,27)24(28,29)30)20(22)21(32)34-18(13-31)14-7-6-10-16(11-14)33-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18?,20+/m1/s1.

What are the key properties of cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 499.86 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54259915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).