methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate

C29H28F3NO4 — CID 142745324

About methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate

methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate (PubChem CID 142745324) has the molecular formula C29H28F3NO4 and a molecular weight of 511.54 g/mol. Its IUPAC name is methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate
• PubChem CID: 142745324
• Molecular Formula: C29H28F3NO4
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.20
• IUPAC Name: methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(O[C@@H]2CCc3c2ccc(C(F)(F)F)c3CN2CCc3ccccc3C2)cc1
• InChI: InChI=1S/C29H28F3NO4/c1-35-28(34)18-36-21-6-8-22(9-7-21)37-27-13-11-23-24(27)10-12-26(29(30,31)32)25(23)17-33-15-14-19-4-2-3-5-20(19)16-33/h2-10,12,27H,11,13-18H2,1H3/t27-/m1/s1
• InChIKey: QTJLHAVHRUQQHN-HHHXNRCGSA-N
• XLogP: 5.88
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate?

The IUPAC name of methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate (CID 142745324) is methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate?

The canonical SMILES for methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate is COC(=O)COc1ccc(O[C@@H]2CCc3c2ccc(C(F)(F)F)c3CN2CCc3ccccc3C2)cc1.

What is the InChIKey of methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate?

The InChIKey is QTJLHAVHRUQQHN-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28F3NO4/c1-35-28(34)18-36-21-6-8-22(9-7-21)37-27-13-11-23-24(27)10-12-26(29(30,31)32)25(23)17-33-15-14-19-4-2-3-5-20(19)16-33/h2-10,12,27H,11,13-18H2,1H3/t27-/m1/s1.

What are the key properties of methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate?

methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate has a molecular weight of 511.54 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate is sourced from PubChem (CID 142745324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).