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

C23H25N3O4 — CID 87833627

IUPAC2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
SMILESCc1c(CC(=O)O)cccc1OCCO/N=C/CCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H25N3O4/c1-18-20(17-23(27)28)6-2-7-22(18)29-15-16-30-25-13-3-5-19-8-10-21(11-9-19)26-14-4-12-24-26/h2,4,6-14H,3,5,15-17H2,1H3,(H,27,28)/b25-13+
InChIKeySTUIMGFLRJCHDR-DHRITJCHSA-N
MW407.47 g/mol
LogP3.82
Rot. Bonds11

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

2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid (PubChem CID 87833627) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
PubChem CID87833627
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
SMILESCc1c(CC(=O)O)cccc1OCCO/N=C/CCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H25N3O4/c1-18-20(17-23(27)28)6-2-7-22(18)29-15-16-30-25-13-3-5-19-8-10-21(11-9-19)26-14-4-12-24-26/h2,4,6-14H,3,5,15-17H2,1H3,(H,27,28)/b25-13+
InChIKeySTUIMGFLRJCHDR-DHRITJCHSA-N
XLogP3.82
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 ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid (CID 87833627) is 2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid is Cc1c(CC(=O)O)cccc1OCCO/N=C/CCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid?
The InChIKey is STUIMGFLRJCHDR-DHRITJCHSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-18-20(17-23(27)28)6-2-7-22(18)29-15-16-30-25-13-3-5-19-8-10-21(11-9-19)26-14-4-12-24-26/h2,4,6-14H,3,5,15-17H2,1H3,(H,27,28)/b25-13+.
What are the key properties of 2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid?
2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 407.47 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[2-[(E)-3-(4-pyrazol-1-ylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 87833627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).