cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate

C21H21F4NO3 — CID 53466752

About cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate

cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 53466752) has the molecular formula C21H21F4NO3 and a molecular weight of 411.40 g/mol. Its IUPAC name is cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 53466752
• Molecular Formula: C21H21F4NO3
• Molecular Weight: 411.40 g/mol
• Exact Mass: 411.15
• IUPAC Name: cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: C/C=C/C(C#N)=C/[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C
• InChI: InChI=1S/C21H21F4NO3/c1-5-6-11(8-26)7-14-15(21(14,2)3)20(27)29-10-13-18(24)16(22)12(9-28-4)17(23)19(13)25/h5-7,14-15H,9-10H2,1-4H3/b6-5+,11-7-/t14-,15+/m1/s1
• InChIKey: JBWGIYLKXUTJKO-QZKBIAPDSA-N
• XLogP: 4.73
• TPSA: 59.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.40
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 53466752) is cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate is C/C=C/C(C#N)=C/[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C.

What is the InChIKey of cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is JBWGIYLKXUTJKO-QZKBIAPDSA-N. The full InChI is InChI=1S/C21H21F4NO3/c1-5-6-11(8-26)7-14-15(21(14,2)3)20(27)29-10-13-18(24)16(22)12(9-28-4)17(23)19(13)25/h5-7,14-15H,9-10H2,1-4H3/b6-5+,11-7-/t14-,15+/m1/s1.

What are the key properties of cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate?

cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 411.40 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 53466752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).