(E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene

C30H34ClF4NO5 — CID 142868869

About (E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene

(E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene (PubChem CID 142868869) has the molecular formula C30H34ClF4NO5 and a molecular weight of 600.05 g/mol. Its IUPAC name is (E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene.

Molecular Properties

• Compound Name: (E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene
• PubChem CID: 142868869
• Molecular Formula: C30H34ClF4NO5
• Molecular Weight: 600.05 g/mol
• Exact Mass: 599.21
• IUPAC Name: (E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene
• SMILES: CC/C=C(\C)Cl.CC=C(C)C.Cc1c(C=O)c2ccc(OC(F)(F)F)cc2n1-c1ccc(F)c(O[C@@H](C)C(=O)O)c1
• InChI: InChI=1S/C20H15F4NO5.C5H9Cl.C5H10/c1-10-15(9-26)14-5-4-13(30-20(22,23)24)8-17(14)25(10)12-3-6-16(21)18(7-12)29-11(2)19(27)28;1-3-4-5(2)6;1-4-5(2)3/h3-9,11H,1-2H3,(H,27,28);4H,3H2,1-2H3;4H,1-3H3/b;5-4+;/t11-;;/m0../s1
• InChIKey: IJNOMGJVZNZJBF-IBBGERCJSA-N
• XLogP: 9.15
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.05
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene?

The IUPAC name of (E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene (CID 142868869) is (E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene.

What is the SMILES notation for (E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene?

The canonical SMILES for (E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene is CC/C=C(\C)Cl.CC=C(C)C.Cc1c(C=O)c2ccc(OC(F)(F)F)cc2n1-c1ccc(F)c(O[C@@H](C)C(=O)O)c1.

What is the InChIKey of (E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene?

The InChIKey is IJNOMGJVZNZJBF-IBBGERCJSA-N. The full InChI is InChI=1S/C20H15F4NO5.C5H9Cl.C5H10/c1-10-15(9-26)14-5-4-13(30-20(22,23)24)8-17(14)25(10)12-3-6-16(21)18(7-12)29-11(2)19(27)28;1-3-4-5(2)6;1-4-5(2)3/h3-9,11H,1-2H3,(H,27,28);4H,3H2,1-2H3;4H,1-3H3/b;5-4+;/t11-;;/m0../s1.

What are the key properties of (E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene?

(E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene has a molecular weight of 600.05 g/mol, XLogP of 9.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-chloropent-2-ene;(2S)-2-[2-fluoro-5-[3-formyl-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;2-methylbut-2-ene is sourced from PubChem (CID 142868869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).