3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid

C23H22N2O4 — CID 53315563

IUPAC3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIInChI=1S/C23H22N2O4/c26-22(27)12-15-25(16-13-23(28)29)19-9-6-17(7-10-19)5-8-18-11-14-24-21-4-2-1-3-20(18)21/h1-11,14H,12-13,15-16H2,(H,26,27)(H,28,29)/b8-5+
InChIKeyOAAAXCOHQBODFK-VMPITWQZSA-N
MW390.44 g/mol
LogP4.16
Rot. Bonds9

About 3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid

3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid (PubChem CID 53315563) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid
PubChem CID53315563
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIInChI=1S/C23H22N2O4/c26-22(27)12-15-25(16-13-23(28)29)19-9-6-17(7-10-19)5-8-18-11-14-24-21-4-2-1-3-20(18)21/h1-11,14H,12-13,15-16H2,(H,26,27)(H,28,29)/b8-5+
InChIKeyOAAAXCOHQBODFK-VMPITWQZSA-N
XLogP4.16
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid?
The IUPAC name of 3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid (CID 53315563) is 3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid is O=C(O)CCN(CCC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1.
What is the InChIKey of 3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid?
The InChIKey is OAAAXCOHQBODFK-VMPITWQZSA-N. The full InChI is InChI=1S/C23H22N2O4/c26-22(27)12-15-25(16-13-23(28)29)19-9-6-17(7-10-19)5-8-18-11-14-24-21-4-2-1-3-20(18)21/h1-11,14H,12-13,15-16H2,(H,26,27)(H,28,29)/b8-5+.
What are the key properties of 3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid?
3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid has a molecular weight of 390.44 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-carboxyethyl)-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid is sourced from PubChem (CID 53315563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).