3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C23H24Cl2F3NO6 — CID 67032548

About 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67032548) has the molecular formula C23H24Cl2F3NO6 and a molecular weight of 538.35 g/mol. Its IUPAC name is 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67032548
• Molecular Formula: C23H24Cl2F3NO6
• Molecular Weight: 538.35 g/mol
• Exact Mass: 537.09
• IUPAC Name: 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(OCc2c(Cl)cccc2Cl)ccc1C1CN(CCC(=O)O)CCO1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23Cl2NO4.C2HF3O2/c1-14-11-15(28-13-17-18(22)3-2-4-19(17)23)5-6-16(14)20-12-24(9-10-27-20)8-7-21(25)26;3-2(4,5)1(6)7/h2-6,11,20H,7-10,12-13H2,1H3,(H,25,26);(H,6,7)
• InChIKey: LBKAIZSOUFXFGA-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.35
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 67032548) is 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1cc(OCc2c(Cl)cccc2Cl)ccc1C1CN(CCC(=O)O)CCO1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LBKAIZSOUFXFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO4.C2HF3O2/c1-14-11-15(28-13-17-18(22)3-2-4-19(17)23)5-6-16(14)20-12-24(9-10-27-20)8-7-21(25)26;3-2(4,5)1(6)7/h2-6,11,20H,7-10,12-13H2,1H3,(H,25,26);(H,6,7).

What are the key properties of 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 538.35 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67032548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).