3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid

C22H23N3O4 — CID 87833461

IUPAC3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid
SMILESCC/C(=N\OCCCOc1cccc(C(=O)O)c1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H23N3O4/c1-2-21(17-8-10-19(11-9-17)25-13-4-12-23-25)24-29-15-5-14-28-20-7-3-6-18(16-20)22(26)27/h3-4,6-13,16H,2,5,14-15H2,1H3,(H,26,27)/b24-21+
InChIKeyYZGUGSVUOSLBIA-DARPEHSRSA-N
MW393.44 g/mol
LogP4.17
Rot. Bonds10

About 3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid

3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid (PubChem CID 87833461) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid
PubChem CID87833461
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid
SMILESCC/C(=N\OCCCOc1cccc(C(=O)O)c1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H23N3O4/c1-2-21(17-8-10-19(11-9-17)25-13-4-12-23-25)24-29-15-5-14-28-20-7-3-6-18(16-20)22(26)27/h3-4,6-13,16H,2,5,14-15H2,1H3,(H,26,27)/b24-21+
InChIKeyYZGUGSVUOSLBIA-DARPEHSRSA-N
XLogP4.17
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.17
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-[(E)-1-(4-pyrazol-1-ylphenyl)butylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834561
(E)-N-[(3-phenoxyphenyl)methoxy]-1-(4-pyrazol-1-ylphenyl)propan-1-imine
CID 141100588
sodium 2-[3-[2-[(E)-[3-methyl-1-(4-pyrazol-1-ylphenyl)butylidene]amino]oxyethoxy]phenyl]acetate
CID 87832929
3-(pyrazol-1-ylmethoxy)benzoic acid
CID 19618612
2-[3-[2-[(E)-1-(4-pyridin-4-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834088
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
2-methyl-2-[3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]propanoic acid
CID 87832987
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
1-(4-hexoxyphenyl)pyrazole
CID 67650161
3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid
CID 87813061
3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid
CID 87813004

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid?
The IUPAC name of 3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid (CID 87833461) is 3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid.
What is the SMILES notation for 3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid?
The canonical SMILES for 3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid is CC/C(=N\OCCCOc1cccc(C(=O)O)c1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of 3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid?
The InChIKey is YZGUGSVUOSLBIA-DARPEHSRSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-2-21(17-8-10-19(11-9-17)25-13-4-12-23-25)24-29-15-5-14-28-20-7-3-6-18(16-20)22(26)27/h3-4,6-13,16H,2,5,14-15H2,1H3,(H,26,27)/b24-21+.
What are the key properties of 3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid?
3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid has a molecular weight of 393.44 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-1-(4-pyrazol-1-ylphenyl)propylideneamino]oxypropoxy]benzoic acid is sourced from PubChem (CID 87833461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).