2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid

C24H27N3O4 — CID 87461370

IUPAC2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid
SMILESCc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C24H27N3O4/c1-16-20(22(27(5)26-16)31-18-9-7-6-8-10-18)14-25-30-15-17-11-12-19(23(28)29)21(13-17)24(2,3)4/h6-14H,15H2,1-5H3,(H,28,29)/b25-14+
InChIKeyARKCFLJBSHELGC-AFUMVMLFSA-N
MW421.50 g/mol
LogP5.07
Rot. Bonds7

About 2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid

2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid (PubChem CID 87461370) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid
PubChem CID87461370
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid
SMILESCc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C24H27N3O4/c1-16-20(22(27(5)26-16)31-18-9-7-6-8-10-18)14-25-30-15-17-11-12-19(23(28)29)21(13-17)24(2,3)4/h6-14H,15H2,1-5H3,(H,28,29)/b25-14+
InChIKeyARKCFLJBSHELGC-AFUMVMLFSA-N
XLogP5.07
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid?
The IUPAC name of 2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid (CID 87461370) is 2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid.
What is the SMILES notation for 2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid?
The canonical SMILES for 2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid is Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid?
The InChIKey is ARKCFLJBSHELGC-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16-20(22(27(5)26-16)31-18-9-7-6-8-10-18)14-25-30-15-17-11-12-19(23(28)29)21(13-17)24(2,3)4/h6-14H,15H2,1-5H3,(H,28,29)/b25-14+.
What are the key properties of 2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid?
2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid has a molecular weight of 421.50 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid is sourced from PubChem (CID 87461370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).