trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate

C27H30FNO4 — CID 57184251

About trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate

trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 57184251) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 g/mol. Its IUPAC name is trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate
• PubChem CID: 57184251
• Molecular Formula: C27H30FNO4
• Molecular Weight: 451.54 g/mol
• Exact Mass: 451.22
• IUPAC Name: trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate
• SMILES: CC(C)(C)OCC=C[C@H]1[C@@H](C(=O)O[C@H](C#N)c2ccc(F)c(Oc3ccccc3)c2)C1(C)C
• InChI: InChI=1S/C27H30FNO4/c1-26(2,3)31-15-9-12-20-24(27(20,4)5)25(30)33-23(17-29)18-13-14-21(28)22(16-18)32-19-10-7-6-8-11-19/h6-14,16,20,23-24H,15H2,1-5H3/t20-,23+,24-/m0/s1
• InChIKey: ORBVLTKYCWAKKG-ZTCOLXNVSA-N
• XLogP: 6.37
• TPSA: 68.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.54
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate (CID 57184251) is trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate is CC(C)(C)OCC=C[C@H]1[C@@H](C(=O)O[C@H](C#N)c2ccc(F)c(Oc3ccccc3)c2)C1(C)C.

What is the InChIKey of trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate?

The InChIKey is ORBVLTKYCWAKKG-ZTCOLXNVSA-N. The full InChI is InChI=1S/C27H30FNO4/c1-26(2,3)31-15-9-12-20-24(27(20,4)5)25(30)33-23(17-29)18-13-14-21(28)22(16-18)32-19-10-7-6-8-11-19/h6-14,16,20,23-24H,15H2,1-5H3/t20-,23+,24-/m0/s1.

What are the key properties of trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate?

trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 451.54 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 57184251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).