4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid

C36H35F9O6 — CID 145448298

About 4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid

4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid (PubChem CID 145448298) has the molecular formula C36H35F9O6 and a molecular weight of 734.65 g/mol. Its IUPAC name is 4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid
• PubChem CID: 145448298
• Molecular Formula: C36H35F9O6
• Molecular Weight: 734.65 g/mol
• Exact Mass: 734.23
• IUPAC Name: 4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid
• SMILES: COc1cc(C)c(OCCCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CC1CC[C@@H](C)[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)C1
• InChI: InChI=1S/C36H35F9O6/c1-19-6-7-21(13-32(48)51-33(19)23-15-25(35(40,41)42)17-26(16-23)36(43,44)45)12-22-14-24(34(37,38)39)8-9-27(22)28-18-29(20(2)11-30(28)49-3)50-10-4-5-31(46)47/h8-9,11,14-19,21,33H,4-7,10,12-13H2,1-3H3,(H,46,47)/t19-,21?,33+/m1/s1
• InChIKey: HZKCEIJJUYPFEX-ODHUIVNYSA-N
• XLogP: 10.23
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.65
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid?

The IUPAC name of 4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid (CID 145448298) is 4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid.

What is the SMILES notation for 4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid?

The canonical SMILES for 4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid is COc1cc(C)c(OCCCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CC1CC[C@@H](C)[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)C1.

What is the InChIKey of 4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid?

The InChIKey is HZKCEIJJUYPFEX-ODHUIVNYSA-N. The full InChI is InChI=1S/C36H35F9O6/c1-19-6-7-21(13-32(48)51-33(19)23-15-25(35(40,41)42)17-26(16-23)36(43,44)45)12-22-14-24(34(37,38)39)8-9-27(22)28-18-29(20(2)11-30(28)49-3)50-10-4-5-31(46)47/h8-9,11,14-19,21,33H,4-7,10,12-13H2,1-3H3,(H,46,47)/t19-,21?,33+/m1/s1.

What are the key properties of 4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid?

4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid has a molecular weight of 734.65 g/mol, XLogP of 10.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[[(7R,8S)-8-[3,5-bis(trifluoromethyl)phenyl]-7-methyl-2-oxooxocan-4-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid is sourced from PubChem (CID 145448298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).