2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid

C22H22N2O3 — CID 166667039

IUPAC2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid
SMILESCCO/C=C/c1ccc2nc(N(C)CC(=O)O)cc(-c3ccccc3)c2c1
InChIInChI=1S/C22H22N2O3/c1-3-27-12-11-16-9-10-20-19(13-16)18(17-7-5-4-6-8-17)14-21(23-20)24(2)15-22(25)26/h4-14H,3,15H2,1-2H3,(H,25,26)/b12-11+
InChIKeySJLISISSDXJBTB-VAWYXSNFSA-N
MW362.43 g/mol
LogP4.43
Rot. Bonds7

About 2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid

2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid (PubChem CID 166667039) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid
PubChem CID166667039
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid
SMILESCCO/C=C/c1ccc2nc(N(C)CC(=O)O)cc(-c3ccccc3)c2c1
InChIInChI=1S/C22H22N2O3/c1-3-27-12-11-16-9-10-20-19(13-16)18(17-7-5-4-6-8-17)14-21(23-20)24(2)15-22(25)26/h4-14H,3,15H2,1-2H3,(H,25,26)/b12-11+
InChIKeySJLISISSDXJBTB-VAWYXSNFSA-N
XLogP4.43
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid (CID 166667039) is 2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid is CCO/C=C/c1ccc2nc(N(C)CC(=O)O)cc(-c3ccccc3)c2c1.
What is the InChIKey of 2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid?
The InChIKey is SJLISISSDXJBTB-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-27-12-11-16-9-10-20-19(13-16)18(17-7-5-4-6-8-17)14-21(23-20)24(2)15-22(25)26/h4-14H,3,15H2,1-2H3,(H,25,26)/b12-11+.
What are the key properties of 2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid?
2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid has a molecular weight of 362.43 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(E)-2-ethoxyethenyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 166667039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).