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

C25H22Cl2N2O6 — CID 68898906

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

2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-hydroxyacetic acid (PubChem CID 68898906) has the molecular formula C25H22Cl2N2O6 and a molecular weight of 517.37 g/mol. Its IUPAC name is 2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-hydroxyacetic acid
• PubChem CID: 68898906
• Molecular Formula: C25H22Cl2N2O6
• Molecular Weight: 517.37 g/mol
• Exact Mass: 516.09
• IUPAC Name: 2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-hydroxyacetic acid
• SMILES: CN1C[C@@H](COc2ccc(C(=O)Nc3cc(C(O)C(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
• InChI: InChI=1S/C25H22Cl2N2O6/c1-29-12-16(35-22-5-3-2-4-21(22)29)13-34-15-7-8-17(19(27)11-15)24(31)28-20-10-14(6-9-18(20)26)23(30)25(32)33/h2-11,16,23,30H,12-13H2,1H3,(H,28,31)(H,32,33)/t16-,23?/m0/s1
• InChIKey: XADXWGLLDDDCPV-GZWBLTSWSA-N
• XLogP: 4.64
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.37
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-hydroxyacetic acid (CID 68898906) is 2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-hydroxyacetic acid.

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

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

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

The InChIKey is XADXWGLLDDDCPV-GZWBLTSWSA-N. The full InChI is InChI=1S/C25H22Cl2N2O6/c1-29-12-16(35-22-5-3-2-4-21(22)29)13-34-15-7-8-17(19(27)11-15)24(31)28-20-10-14(6-9-18(20)26)23(30)25(32)33/h2-11,16,23,30H,12-13H2,1H3,(H,28,31)(H,32,33)/t16-,23?/m0/s1.

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

2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-hydroxyacetic acid has a molecular weight of 517.37 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 68898906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).