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

C27H24F3NO6 — CID 66781616

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

2-[2-fluoro-5-[[5-fluoro-4-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 66781616) has the molecular formula C27H24F3NO6 and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-[2-fluoro-5-[[5-fluoro-4-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-[[5-fluoro-4-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2-methylpropanoic acid
• PubChem CID: 66781616
• Molecular Formula: C27H24F3NO6
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.16
• IUPAC Name: 2-[2-fluoro-5-[[5-fluoro-4-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2-methylpropanoic acid
• SMILES: Cc1cc(OC[C@@H]2COc3ccc(F)cc3O2)c(F)cc1C(=O)Nc1ccc(F)c(C(C)(C)C(=O)O)c1
• InChI: InChI=1S/C27H24F3NO6/c1-14-8-23(36-13-17-12-35-22-7-4-15(28)9-24(22)37-17)21(30)11-18(14)25(32)31-16-5-6-20(29)19(10-16)27(2,3)26(33)34/h4-11,17H,12-13H2,1-3H3,(H,31,32)(H,33,34)/t17-/m0/s1
• InChIKey: LIRISDDCSKIWQK-KRWDZBQOSA-N
• XLogP: 5.25
• 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	515.48
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-fluoro-5-[[5-fluoro-4-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2-methylpropanoic acid (CID 66781616) is 2-[2-fluoro-5-[[5-fluoro-4-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[2-fluoro-5-[[5-fluoro-4-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2-methylpropanoic acid is Cc1cc(OC[C@@H]2COc3ccc(F)cc3O2)c(F)cc1C(=O)Nc1ccc(F)c(C(C)(C)C(=O)O)c1.

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

The InChIKey is LIRISDDCSKIWQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24F3NO6/c1-14-8-23(36-13-17-12-35-22-7-4-15(28)9-24(22)37-17)21(30)11-18(14)25(32)31-16-5-6-20(29)19(10-16)27(2,3)26(33)34/h4-11,17H,12-13H2,1-3H3,(H,31,32)(H,33,34)/t17-/m0/s1.

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

2-[2-fluoro-5-[[5-fluoro-4-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 515.48 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-[[5-fluoro-4-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 66781616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).