2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

C25H21ClF2N2O5 — CID 11156344

About 2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (PubChem CID 11156344) has the molecular formula C25H21ClF2N2O5 and a molecular weight of 502.90 g/mol. Its IUPAC name is 2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
• PubChem CID: 11156344
• Molecular Formula: C25H21ClF2N2O5
• Molecular Weight: 502.90 g/mol
• Exact Mass: 502.11
• IUPAC Name: 2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
• SMILES: CN1C[C@@H](COc2cc(F)c(C(=O)Nc3cc(CC(=O)O)ccc3Cl)cc2F)Oc2ccccc21
• InChI: InChI=1S/C25H21ClF2N2O5/c1-30-12-15(35-22-5-3-2-4-21(22)30)13-34-23-11-18(27)16(10-19(23)28)25(33)29-20-8-14(9-24(31)32)6-7-17(20)26/h2-8,10-11,15H,9,12-13H2,1H3,(H,29,33)(H,31,32)/t15-/m0/s1
• InChIKey: JDWPNINPNYSEAJ-HNNXBMFYSA-N
• XLogP: 4.77
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.90
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?

The IUPAC name of 2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (CID 11156344) is 2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid.

What is the SMILES notation for 2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?

The canonical SMILES for 2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid is CN1C[C@@H](COc2cc(F)c(C(=O)Nc3cc(CC(=O)O)ccc3Cl)cc2F)Oc2ccccc21.

What is the InChIKey of 2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?

The InChIKey is JDWPNINPNYSEAJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21ClF2N2O5/c1-30-12-15(35-22-5-3-2-4-21(22)30)13-34-23-11-18(27)16(10-19(23)28)25(33)29-20-8-14(9-24(31)32)6-7-17(20)26/h2-8,10-11,15H,9,12-13H2,1H3,(H,29,33)(H,31,32)/t15-/m0/s1.

What are the key properties of 2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?

2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid has a molecular weight of 502.90 g/mol, XLogP of 4.77, 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-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 11156344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).