4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid

C26H21F3N2O6 — CID 91249551

About 4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid

4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid (PubChem CID 91249551) has the molecular formula C26H21F3N2O6 and a molecular weight of 514.46 g/mol. Its IUPAC name is 4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid
• PubChem CID: 91249551
• Molecular Formula: C26H21F3N2O6
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.14
• IUPAC Name: 4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid
• SMILES: C[C@]12CC[C@](CCOc3ccc(C(=O)O)cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
• InChI: InChI=1S/C26H21F3N2O6/c1-24-8-9-25(37-24,10-11-36-17-6-3-14(4-7-17)23(34)35)20-19(24)21(32)31(22(20)33)16-5-2-15(13-30)18(12-16)26(27,28)29/h2-7,12,32-33H,8-11H2,1H3,(H,34,35)/t24-,25-/m1/s1
• InChIKey: SYWYDOPCAQACGZ-JWQCQUIFSA-N
• XLogP: 5.18
• TPSA: 124.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid?

The IUPAC name of 4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid (CID 91249551) is 4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid.

What is the SMILES notation for 4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid?

The canonical SMILES for 4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid is C[C@]12CC[C@](CCOc3ccc(C(=O)O)cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.

What is the InChIKey of 4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid?

The InChIKey is SYWYDOPCAQACGZ-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H21F3N2O6/c1-24-8-9-25(37-24,10-11-36-17-6-3-14(4-7-17)23(34)35)20-19(24)21(32)31(22(20)33)16-5-2-15(13-30)18(12-16)26(27,28)29/h2-7,12,32-33H,8-11H2,1H3,(H,34,35)/t24-,25-/m1/s1.

What are the key properties of 4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid?

4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid has a molecular weight of 514.46 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid is sourced from PubChem (CID 91249551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).