2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid

C28H25ClN2O3 — CID 67690299

About 2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid

2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 67690299) has the molecular formula C28H25ClN2O3 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 67690299
• Molecular Formula: C28H25ClN2O3
• Molecular Weight: 472.97 g/mol
• Exact Mass: 472.16
• IUPAC Name: 2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1ccccc1CNc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(=O)O
• InChI: InChI=1S/C28H25ClN2O3/c1-28(2,27(32)33)34-26-9-4-3-7-21(26)18-30-24-8-5-6-19(16-24)10-14-23-15-12-20-11-13-22(29)17-25(20)31-23/h3-17,30H,18H2,1-2H3,(H,32,33)
• InChIKey: IQGNZYMULHLLNW-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.97
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid (CID 67690299) is 2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccccc1CNc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(=O)O.

What is the InChIKey of 2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is IQGNZYMULHLLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O3/c1-28(2,27(32)33)34-26-9-4-3-7-21(26)18-30-24-8-5-6-19(16-24)10-14-23-15-12-20-11-13-22(29)17-25(20)31-23/h3-17,30H,18H2,1-2H3,(H,32,33).

What are the key properties of 2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid?

2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 472.97 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 67690299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).