1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid

C26H26N2O3 — CID 155560134

IUPAC1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(CCO/N=C/c2ccccc2-c2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C26H26N2O3/c29-26(30)24-13-14-28(19-24)15-16-31-27-18-23-9-4-5-12-25(23)22-11-6-10-21(17-22)20-7-2-1-3-8-20/h1-12,17-18,24H,13-16,19H2,(H,29,30)/b27-18+
InChIKeyZHPXOAFYFBISKF-OVVQPSECSA-N
MW414.51 g/mol
LogP4.78
Rot. Bonds8

About 1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid

1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid (PubChem CID 155560134) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
PubChem CID155560134
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(CCO/N=C/c2ccccc2-c2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C26H26N2O3/c29-26(30)24-13-14-28(19-24)15-16-31-27-18-23-9-4-5-12-25(23)22-11-6-10-21(17-22)20-7-2-1-3-8-20/h1-12,17-18,24H,13-16,19H2,(H,29,30)/b27-18+
InChIKeyZHPXOAFYFBISKF-OVVQPSECSA-N
XLogP4.78
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
CID 155533166
1-[2-[(E)-[2-(2-chloro-4-fluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 155549568
1-[2-[[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 176732313
(3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 131719890
1-[2-[[2-(1-methylimidazol-2-yl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 173282678
1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155565726
1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155524811
1-[2-[(E)-quinolin-4-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155531905
1-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155543637
ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate
CID 131719893
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
(3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 94918445

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid (CID 155560134) is 1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(CCO/N=C/c2ccccc2-c2cccc(-c3ccccc3)c2)C1.
What is the InChIKey of 1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZHPXOAFYFBISKF-OVVQPSECSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-26(30)24-13-14-28(19-24)15-16-31-27-18-23-9-4-5-12-25(23)22-11-6-10-21(17-22)20-7-2-1-3-8-20/h1-12,17-18,24H,13-16,19H2,(H,29,30)/b27-18+.
What are the key properties of 1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid?
1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155560134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).