methyl 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate

C29H25F3O3 — CID 71206640

About methyl 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate

methyl 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate (PubChem CID 71206640) has the molecular formula C29H25F3O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is methyl 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate
• PubChem CID: 71206640
• Molecular Formula: C29H25F3O3
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.18
• IUPAC Name: methyl 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate
• SMILES: CC#CC(CC(=O)OC)c1ccc(OC2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
• InChI: InChI=1S/C29H25F3O3/c1-3-4-21(18-28(33)34-2)20-7-13-25(14-8-20)35-27-16-10-23-17-22(9-15-26(23)27)19-5-11-24(12-6-19)29(30,31)32/h5-9,11-15,17,21,27H,10,16,18H2,1-2H3
• InChIKey: JMISURWLAWWRDU-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-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

The IUPAC name of methyl 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate (CID 71206640) is methyl 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate.

What is the SMILES notation for methyl 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

The canonical SMILES for methyl 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate is CC#CC(CC(=O)OC)c1ccc(OC2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.

What is the InChIKey of methyl 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

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

What are the key properties of methyl 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate?

methyl 3-[4-[[5-[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-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 71206640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).