2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid

C23H25N3O4 — CID 87834561

IUPAC2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid
SMILESCCC/C(=N\OCCOc1cccc(CC(=O)O)c1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H25N3O4/c1-2-5-22(19-8-10-20(11-9-19)26-13-4-12-24-26)25-30-15-14-29-21-7-3-6-18(16-21)17-23(27)28/h3-4,6-13,16H,2,5,14-15,17H2,1H3,(H,27,28)/b25-22+
InChIKeyVSQDQCGSCCGEMK-YYDJUVGSSA-N
MW407.47 g/mol
LogP4.10
Rot. Bonds11

About 2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid

2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid (PubChem CID 87834561) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid
PubChem CID87834561
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid
SMILESCCC/C(=N\OCCOc1cccc(CC(=O)O)c1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H25N3O4/c1-2-5-22(19-8-10-20(11-9-19)26-13-4-12-24-26)25-30-15-14-29-21-7-3-6-18(16-21)17-23(27)28/h3-4,6-13,16H,2,5,14-15,17H2,1H3,(H,27,28)/b25-22+
InChIKeyVSQDQCGSCCGEMK-YYDJUVGSSA-N
XLogP4.10
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[3-[2-[1-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 173169563
2-[3-[2-[1-(4-pyridin-2-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid
CID 173169320
sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate
CID 87832929
2-[3-[2-[(E)-1-(4-pyridin-4-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834088
2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid
CID 141100553
3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid
CID 87833461
2-[3-[2-[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87833804
(E)-N-[(3-phenoxyphenyl)methoxy]-1-(4-pyrazol-1-ylphenyl)propan-1-imine
CID 141100588
2-[3-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834274
2-[3-[2-[(E)-1-[4-(2-methoxyphenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834265
2-[3-[2-[1-[4-(2-methoxyphenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
CID 173169351
2-[3-[2-[[2-cyclobutyl-1-(4-phenylphenyl)ethylidene]amino]oxyethoxy]phenyl]acetic acid
CID 173169257

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid (CID 87834561) is 2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid is CCC/C(=N\OCCOc1cccc(CC(=O)O)c1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid?
The InChIKey is VSQDQCGSCCGEMK-YYDJUVGSSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-2-5-22(19-8-10-20(11-9-19)26-13-4-12-24-26)25-30-15-14-29-21-7-3-6-18(16-21)17-23(27)28/h3-4,6-13,16H,2,5,14-15,17H2,1H3,(H,27,28)/b25-22+.
What are the key properties of 2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid?
2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 407.47 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 87834561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).