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

C25H22Cl2N2O5 — CID 56665068

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

2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (PubChem CID 56665068) has the molecular formula C25H22Cl2N2O5 and a molecular weight of 501.37 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]acetic 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]acetic acid
• PubChem CID: 56665068
• Molecular Formula: C25H22Cl2N2O5
• Molecular Weight: 501.37 g/mol
• Exact Mass: 500.09
• IUPAC Name: 2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
• SMILES: CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
• InChI: InChI=1S/C25H22Cl2N2O5/c1-29-13-17(34-23-5-3-2-4-22(23)29)14-33-16-7-8-18(20(27)12-16)25(32)28-21-10-15(11-24(30)31)6-9-19(21)26/h2-10,12,17H,11,13-14H2,1H3,(H,28,32)(H,30,31)/t17-/m0/s1
• InChIKey: UQHKLJCYYLWRGF-KRWDZBQOSA-N
• XLogP: 5.15
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]acetic 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]acetic acid (CID 56665068) is 2-[4-chloro-3-[[2-chloro-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-chloro-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-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid is CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=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]acetic acid?

The InChIKey is UQHKLJCYYLWRGF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22Cl2N2O5/c1-29-13-17(34-23-5-3-2-4-22(23)29)14-33-16-7-8-18(20(27)12-16)25(32)28-21-10-15(11-24(30)31)6-9-19(21)26/h2-10,12,17H,11,13-14H2,1H3,(H,28,32)(H,30,31)/t17-/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]acetic acid?

2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid has a molecular weight of 501.37 g/mol, XLogP of 5.15, 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-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 56665068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).