3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid

C25H25FN2O3 — CID 87416097

IUPAC3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(CC=NOCc2ccc(-c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H25FN2O3/c26-24-11-9-23(10-12-24)22-7-5-21(6-8-22)18-31-28-16-13-19-1-3-20(4-2-19)17-27-15-14-25(29)30/h1-12,16,27H,13-15,17-18H2,(H,29,30)
InChIKeyHAJDMALEPFYFHN-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.80
Rot. Bonds11

About 3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid

3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid (PubChem CID 87416097) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
PubChem CID87416097
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(CC=NOCc2ccc(-c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H25FN2O3/c26-24-11-9-23(10-12-24)22-7-5-21(6-8-22)18-31-28-16-13-19-1-3-20(4-2-19)17-27-15-14-25(29)30/h1-12,16,27H,13-15,17-18H2,(H,29,30)
InChIKeyHAJDMALEPFYFHN-UHFFFAOYSA-N
XLogP4.80
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
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

3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
CID 87416150
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
3-[[4-[(E)-C-methyl-N-[(4-thiophen-3-ylphenyl)methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
CID 59218020
2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
CID 87416198
3-[(4-fluorophenyl)methylamino]-N,N-dimethylpropanamide
CID 60926375
3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 66852860
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
N-cyclopentyl-3-[(4-fluorophenyl)methylamino]propanamide
CID 109013440
4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]ethyl]phenol
CID 177409244
2-[(4-fluorophenyl)methylamino]ethyl pentanoate
CID 82533215
3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid
CID 66853305
3-[(4-fluorophenyl)methylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 109021164

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid (CID 87416097) is 3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid is O=C(O)CCNCc1ccc(CC=NOCc2ccc(-c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid?
The InChIKey is HAJDMALEPFYFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c26-24-11-9-23(10-12-24)22-7-5-21(6-8-22)18-31-28-16-13-19-1-3-20(4-2-19)17-27-15-14-25(29)30/h1-12,16,27H,13-15,17-18H2,(H,29,30).
What are the key properties of 3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid?
3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid has a molecular weight of 420.48 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 87416097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).