(2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid

C28H27FO4 — CID 118638079

About (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid (PubChem CID 118638079) has the molecular formula C28H27FO4 and a molecular weight of 446.52 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid
• PubChem CID: 118638079
• Molecular Formula: C28H27FO4
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.19
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid
• SMILES: Cc1ccc(F)c(-c2ccc(C3COc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2)c1
• InChI: InChI=1S/C28H27FO4/c1-16-3-11-23(29)22(13-16)18-4-6-19(7-5-18)26-15-32-24-12-10-21(14-25(24)33-26)27(20-8-9-20)17(2)28(30)31/h3-7,10-14,17,20,26-27H,8-9,15H2,1-2H3,(H,30,31)/t17-,26?,27-/m0/s1
• InChIKey: ZSYFWMULCNCYOX-CSVLATDJSA-N
• XLogP: 6.53
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid (CID 118638079) is (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid is Cc1ccc(F)c(-c2ccc(C3COc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2)c1.

What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid?

The InChIKey is ZSYFWMULCNCYOX-CSVLATDJSA-N. The full InChI is InChI=1S/C28H27FO4/c1-16-3-11-23(29)22(13-16)18-4-6-19(7-5-18)26-15-32-24-12-10-21(14-25(24)33-26)27(20-8-9-20)17(2)28(30)31/h3-7,10-14,17,20,26-27H,8-9,15H2,1-2H3,(H,30,31)/t17-,26?,27-/m0/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid?

(2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid has a molecular weight of 446.52 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118638079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).