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

C28H25ClN2O3 — CID 67690299

IUPAC2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccccc1CNc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIInChI=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)
InChIKeyIQGNZYMULHLLNW-UHFFFAOYSA-N
MW472.97 g/mol
LogP6.91
Rot. Bonds8

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 Name2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID67690299
Molecular FormulaC28H25ClN2O3
Molecular Weight472.97 g/mol
Exact Mass472.16
IUPAC Name2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccccc1CNc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIInChI=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)
InChIKeyIQGNZYMULHLLNW-UHFFFAOYSA-N
XLogP6.91
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).