tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate

C24H27N3O5 — CID 139597085

IUPACtert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate
SMILESCc1nn(C)c(Oc2ccc(O)cc2)c1/C=N\OCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H27N3O5/c1-16-21(22(27(5)26-16)31-20-12-10-19(28)11-13-20)14-25-30-15-17-6-8-18(9-7-17)23(29)32-24(2,3)4/h6-14,28H,15H2,1-5H3/b25-14-
InChIKeySIMGLQDPEXXBFP-QFEZKATASA-N
MW437.50 g/mol
LogP4.73
Rot. Bonds7

About tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate

tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate (PubChem CID 139597085) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate
PubChem CID139597085
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Nametert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate
SMILESCc1nn(C)c(Oc2ccc(O)cc2)c1/C=N\OCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H27N3O5/c1-16-21(22(27(5)26-16)31-20-12-10-19(28)11-13-20)14-25-30-15-17-6-8-18(9-7-17)23(29)32-24(2,3)4/h6-14,28H,15H2,1-5H3/b25-14-
InChIKeySIMGLQDPEXXBFP-QFEZKATASA-N
XLogP4.73
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate?
The IUPAC name of tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate (CID 139597085) is tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate is Cc1nn(C)c(Oc2ccc(O)cc2)c1/C=N\OCc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate?
The InChIKey is SIMGLQDPEXXBFP-QFEZKATASA-N. The full InChI is InChI=1S/C24H27N3O5/c1-16-21(22(27(5)26-16)31-20-12-10-19(28)11-13-20)14-25-30-15-17-6-8-18(9-7-17)23(29)32-24(2,3)4/h6-14,28H,15H2,1-5H3/b25-14-.
What are the key properties of tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate?
tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate has a molecular weight of 437.50 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(Z)-[5-(4-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 139597085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).