ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate

C22H26N2O5 — CID 156592894

IUPACethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate
SMILESC=C(C)COc1ccc(C2NNCC2Oc2ccc(C(=O)OCC)cc2)c(O)c1
InChIInChI=1S/C22H26N2O5/c1-4-27-22(26)15-5-7-16(8-6-15)29-20-12-23-24-21(20)18-10-9-17(11-19(18)25)28-13-14(2)3/h5-11,20-21,23-25H,2,4,12-13H2,1,3H3
InChIKeyWRUHCAJPYHEWEQ-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.12
Rot. Bonds8

About ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate

ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate (PubChem CID 156592894) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate
PubChem CID156592894
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nameethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate
SMILESC=C(C)COc1ccc(C2NNCC2Oc2ccc(C(=O)OCC)cc2)c(O)c1
InChIInChI=1S/C22H26N2O5/c1-4-27-22(26)15-5-7-16(8-6-15)29-20-12-23-24-21(20)18-10-9-17(11-19(18)25)28-13-14(2)3/h5-11,20-21,23-25H,2,4,12-13H2,1,3H3
InChIKeyWRUHCAJPYHEWEQ-UHFFFAOYSA-N
XLogP3.12
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate?
The IUPAC name of ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate (CID 156592894) is ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate is C=C(C)COc1ccc(C2NNCC2Oc2ccc(C(=O)OCC)cc2)c(O)c1.
What is the InChIKey of ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate?
The InChIKey is WRUHCAJPYHEWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-27-22(26)15-5-7-16(8-6-15)29-20-12-23-24-21(20)18-10-9-17(11-19(18)25)28-13-14(2)3/h5-11,20-21,23-25H,2,4,12-13H2,1,3H3.
What are the key properties of ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate?
ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate has a molecular weight of 398.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]pyrazolidin-4-yl]oxybenzoate is sourced from PubChem (CID 156592894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).