trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C23H22ClF3O2 — CID 71313968

About trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 71313968) has the molecular formula C23H22ClF3O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 71313968
• Molecular Formula: C23H22ClF3O2
• Molecular Weight: 427.90 g/mol
• Exact Mass: 427.16
• IUPAC Name: trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(COC(=O)[C@@H]3[C@H](/C=C(\Cl)C(F)(F)F)C3(C)C)c2C)c([2H])c1[2H]
• InChI: InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1/i4D,5D,6D,8D,9D
• InChIKey: OMFRMAHOUUJSGP-OKWLEVHWSA-N
• XLogP: 6.66
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.90
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 71313968) is trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is [2H]c1c([2H])c([2H])c(-c2cccc(COC(=O)[C@@H]3[C@H](/C=C(\Cl)C(F)(F)F)C3(C)C)c2C)c([2H])c1[2H].

What is the InChIKey of trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is OMFRMAHOUUJSGP-OKWLEVHWSA-N. The full InChI is InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1/i4D,5D,6D,8D,9D.

What are the key properties of trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 427.90 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[2-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 71313968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).