ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate

C23H28N2O5 — CID 156590125

IUPACethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate
SMILESC=C(C)COc1ccc(C2NNC(C)C2Oc2ccc(C(=O)OCC)cc2)c(O)c1
InChIInChI=1S/C23H28N2O5/c1-5-28-23(27)16-6-8-17(9-7-16)30-22-15(4)24-25-21(22)19-11-10-18(12-20(19)26)29-13-14(2)3/h6-12,15,21-22,24-26H,2,5,13H2,1,3-4H3
InChIKeyAFGORHWUCJGUJA-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.51
Rot. Bonds8

About ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate

ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate (PubChem CID 156590125) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate
PubChem CID156590125
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nameethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate
SMILESC=C(C)COc1ccc(C2NNC(C)C2Oc2ccc(C(=O)OCC)cc2)c(O)c1
InChIInChI=1S/C23H28N2O5/c1-5-28-23(27)16-6-8-17(9-7-16)30-22-15(4)24-25-21(22)19-11-10-18(12-20(19)26)29-13-14(2)3/h6-12,15,21-22,24-26H,2,5,13H2,1,3-4H3
InChIKeyAFGORHWUCJGUJA-UHFFFAOYSA-N
XLogP3.51
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.51
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]-5-methylpyrazolidin-4-yl]oxybenzoate?
The IUPAC name of ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate (CID 156590125) is ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate is C=C(C)COc1ccc(C2NNC(C)C2Oc2ccc(C(=O)OCC)cc2)c(O)c1.
What is the InChIKey of ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate?
The InChIKey is AFGORHWUCJGUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-5-28-23(27)16-6-8-17(9-7-16)30-22-15(4)24-25-21(22)19-11-10-18(12-20(19)26)29-13-14(2)3/h6-12,15,21-22,24-26H,2,5,13H2,1,3-4H3.
What are the key properties of ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate?
ethyl 4-[3-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]-5-methylpyrazolidin-4-yl]oxybenzoate has a molecular weight of 412.49 g/mol, XLogP of 3.51, 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]-5-methylpyrazolidin-4-yl]oxybenzoate is sourced from PubChem (CID 156590125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).