methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate

C29H25F3O3 — CID 71206579

About methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate

methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate (PubChem CID 71206579) has the molecular formula C29H25F3O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate
• PubChem CID: 71206579
• Molecular Formula: C29H25F3O3
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.18
• IUPAC Name: methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate
• SMILES: CC#CC(CC(=O)OC)c1ccc(OC2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)cc1
• InChI: InChI=1S/C29H25F3O3/c1-3-4-22(18-28(33)34-2)20-9-14-25(15-10-20)35-27-16-11-21-5-6-23(17-26(21)27)19-7-12-24(13-8-19)29(30,31)32/h5-10,12-15,17,22,27H,11,16,18H2,1-2H3
• InChIKey: RGRQHGSYIKXMMP-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

The IUPAC name of methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate (CID 71206579) is methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate.

What is the SMILES notation for methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

The canonical SMILES for methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate is CC#CC(CC(=O)OC)c1ccc(OC2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)cc1.

What is the InChIKey of methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

The InChIKey is RGRQHGSYIKXMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3O3/c1-3-4-22(18-28(33)34-2)20-9-14-25(15-10-20)35-27-16-11-21-5-6-23(17-26(21)27)19-7-12-24(13-8-19)29(30,31)32/h5-10,12-15,17,22,27H,11,16,18H2,1-2H3.

What are the key properties of methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate has a molecular weight of 478.51 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 71206579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).