trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

C28H27FO4 — CID 163857930

About trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 163857930) has the molecular formula C28H27FO4 and a molecular weight of 446.52 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 163857930
• Molecular Formula: C28H27FO4
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.19
• IUPAC Name: trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(Oc4ccc(C)cc4)ccc(F)c32)cc1
• InChI: InChI=1S/C28H27FO4/c1-3-31-28(30)23-16-22(23)18-6-10-20(11-7-18)33-26-14-12-21-25(15-13-24(29)27(21)26)32-19-8-4-17(2)5-9-19/h4-11,13,15,22-23,26H,3,12,14,16H2,1-2H3/t22-,23+,26-/m1/s1
• InChIKey: OZYPWYOWALOCAD-MVERNJQCSA-N
• XLogP: 6.66
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (CID 163857930) is trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(Oc4ccc(C)cc4)ccc(F)c32)cc1.

What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

The InChIKey is OZYPWYOWALOCAD-MVERNJQCSA-N. The full InChI is InChI=1S/C28H27FO4/c1-3-31-28(30)23-16-22(23)18-6-10-20(11-7-18)33-26-14-12-21-25(15-13-24(29)27(21)26)32-19-8-4-17(2)5-9-19/h4-11,13,15,22-23,26H,3,12,14,16H2,1-2H3/t22-,23+,26-/m1/s1.

What are the key properties of trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 446.52 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 163857930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).