2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid

C27H26ClFN2O5 — CID 66781615

About 2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid

2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 66781615) has the molecular formula C27H26ClFN2O5 and a molecular weight of 512.97 g/mol. Its IUPAC name is 2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid
• PubChem CID: 66781615
• Molecular Formula: C27H26ClFN2O5
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.15
• IUPAC Name: 2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid
• SMILES: CN1C[C@@H](COc2ccc(C(=O)Nc3cc(C(C)(C)C(=O)O)ccc3Cl)c(F)c2)Oc2ccccc21
• InChI: InChI=1S/C27H26ClFN2O5/c1-27(2,26(33)34)16-8-11-20(28)22(12-16)30-25(32)19-10-9-17(13-21(19)29)35-15-18-14-31(3)23-6-4-5-7-24(23)36-18/h4-13,18H,14-15H2,1-3H3,(H,30,32)(H,33,34)/t18-/m0/s1
• InChIKey: DOWILMRLAQVVLI-SFHVURJKSA-N
• XLogP: 5.37
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid (CID 66781615) is 2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid is CN1C[C@@H](COc2ccc(C(=O)Nc3cc(C(C)(C)C(=O)O)ccc3Cl)c(F)c2)Oc2ccccc21.

What is the InChIKey of 2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid?

The InChIKey is DOWILMRLAQVVLI-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26ClFN2O5/c1-27(2,26(33)34)16-8-11-20(28)22(12-16)30-25(32)19-10-9-17(13-21(19)29)35-15-18-14-31(3)23-6-4-5-7-24(23)36-18/h4-13,18H,14-15H2,1-3H3,(H,30,32)(H,33,34)/t18-/m0/s1.

What are the key properties of 2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid?

2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 512.97 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 66781615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).