4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid

C26H28N2O3 — CID 91232093

IUPAC4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid
SMILESC=C(NOCc1ccc(-c2ccccc2)cc1)c1ccc(CNCCCC(=O)O)cc1
InChIInChI=1S/C26H28N2O3/c1-20(23-13-9-21(10-14-23)18-27-17-5-8-26(29)30)28-31-19-22-11-15-25(16-12-22)24-6-3-2-4-7-24/h2-4,6-7,9-16,27-28H,1,5,8,17-19H2,(H,29,30)
InChIKeyJYDGKEAWKJPUES-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.00
Rot. Bonds12

About 4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid

4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid (PubChem CID 91232093) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid
PubChem CID91232093
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid
SMILESC=C(NOCc1ccc(-c2ccccc2)cc1)c1ccc(CNCCCC(=O)O)cc1
InChIInChI=1S/C26H28N2O3/c1-20(23-13-9-21(10-14-23)18-27-17-5-8-26(29)30)28-31-19-22-11-15-25(16-12-22)24-6-3-2-4-7-24/h2-4,6-7,9-16,27-28H,1,5,8,17-19H2,(H,29,30)
InChIKeyJYDGKEAWKJPUES-UHFFFAOYSA-N
XLogP5.00
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid (CID 91232093) is 4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid is C=C(NOCc1ccc(-c2ccccc2)cc1)c1ccc(CNCCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid?
The InChIKey is JYDGKEAWKJPUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-20(23-13-9-21(10-14-23)18-27-17-5-8-26(29)30)28-31-19-22-11-15-25(16-12-22)24-6-3-2-4-7-24/h2-4,6-7,9-16,27-28H,1,5,8,17-19H2,(H,29,30).
What are the key properties of 4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid?
4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid has a molecular weight of 416.52 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[(4-phenylphenyl)methoxyamino]ethenyl]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 91232093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).