4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid

C27H27F2NO5 — CID 130316789

About 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid

4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid (PubChem CID 130316789) has the molecular formula C27H27F2NO5 and a molecular weight of 483.51 g/mol. Its IUPAC name is 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid
• PubChem CID: 130316789
• Molecular Formula: C27H27F2NO5
• Molecular Weight: 483.51 g/mol
• Exact Mass: 483.19
• IUPAC Name: 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid
• SMILES: Cc1c(COc2cc(F)c(CNCCCC(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H27F2NO5/c1-17-19(4-2-5-21(17)18-7-8-24-26(13-18)34-11-10-33-24)16-35-25-14-22(28)20(12-23(25)29)15-30-9-3-6-27(31)32/h2,4-5,7-8,12-14,30H,3,6,9-11,15-16H2,1H3,(H,31,32)
• InChIKey: MKQSUGUVXQELCZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
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-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid?

The IUPAC name of 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid (CID 130316789) is 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid.

What is the SMILES notation for 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid?

The canonical SMILES for 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid is Cc1c(COc2cc(F)c(CNCCCC(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid?

The InChIKey is MKQSUGUVXQELCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO5/c1-17-19(4-2-5-21(17)18-7-8-24-26(13-18)34-11-10-33-24)16-35-25-14-22(28)20(12-23(25)29)15-30-9-3-6-27(31)32/h2,4-5,7-8,12-14,30H,3,6,9-11,15-16H2,1H3,(H,31,32).

What are the key properties of 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid?

4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid has a molecular weight of 483.51 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methylamino]butanoic acid is sourced from PubChem (CID 130316789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).