2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid

C27H24ClF2NO6 — CID 66781698

About 2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid

2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid (PubChem CID 66781698) has the molecular formula C27H24ClF2NO6 and a molecular weight of 531.94 g/mol. Its IUPAC name is 2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid
• PubChem CID: 66781698
• Molecular Formula: C27H24ClF2NO6
• Molecular Weight: 531.94 g/mol
• Exact Mass: 531.13
• IUPAC Name: 2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid
• SMILES: Cc1cc(OC[C@@H]2COc3cc(Cl)ccc3O2)cc(F)c1C(=O)Nc1cc(F)cc(C(C)(C)C(=O)O)c1
• InChI: InChI=1S/C27H24ClF2NO6/c1-14-6-19(35-12-20-13-36-23-9-16(28)4-5-22(23)37-20)11-21(30)24(14)25(32)31-18-8-15(7-17(29)10-18)27(2,3)26(33)34/h4-11,20H,12-13H2,1-3H3,(H,31,32)(H,33,34)/t20-/m1/s1
• InChIKey: GKBQMPALZHXDDK-HXUWFJFHSA-N
• XLogP: 5.76
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.94
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid (CID 66781698) is 2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid is Cc1cc(OC[C@@H]2COc3cc(Cl)ccc3O2)cc(F)c1C(=O)Nc1cc(F)cc(C(C)(C)C(=O)O)c1.

What is the InChIKey of 2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid?

The InChIKey is GKBQMPALZHXDDK-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H24ClF2NO6/c1-14-6-19(35-12-20-13-36-23-9-16(28)4-5-22(23)37-20)11-21(30)24(14)25(32)31-18-8-15(7-17(29)10-18)27(2,3)26(33)34/h4-11,20H,12-13H2,1-3H3,(H,31,32)(H,33,34)/t20-/m1/s1.

What are the key properties of 2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid?

2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 531.94 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 66781698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).