trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate

C24H22F3NO3 — CID 123886222

About trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate

trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 123886222) has the molecular formula C24H22F3NO3 and a molecular weight of 429.44 g/mol. Its IUPAC name is trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate
• PubChem CID: 123886222
• Molecular Formula: C24H22F3NO3
• Molecular Weight: 429.44 g/mol
• Exact Mass: 429.16
• IUPAC Name: trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate
• SMILES: CC(=C[C@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C)C(F)(F)F
• InChI: InChI=1S/C24H22F3NO3/c1-15(24(25,26)27)12-19-21(23(19,2)3)22(29)31-20(14-28)16-8-7-11-18(13-16)30-17-9-5-4-6-10-17/h4-13,19-21H,1-3H3/t19-,20+,21-/m0/s1
• InChIKey: MSORAAJEBNQPSY-HBMCJLEFSA-N
• XLogP: 6.37
• TPSA: 59.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.44
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate?

The IUPAC name of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 123886222) is trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate.

What is the SMILES notation for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate?

The canonical SMILES for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(=C[C@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C)C(F)(F)F.

What is the InChIKey of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate?

The InChIKey is MSORAAJEBNQPSY-HBMCJLEFSA-N. The full InChI is InChI=1S/C24H22F3NO3/c1-15(24(25,26)27)12-19-21(23(19,2)3)22(29)31-20(14-28)16-8-7-11-18(13-16)30-17-9-5-4-6-10-17/h4-13,19-21H,1-3H3/t19-,20+,21-/m0/s1.

What are the key properties of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate?

trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 429.44 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 123886222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).