ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate

C24H36N2O5 — CID 67581326

IUPACethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate
SMILESCCCOc1ccccc1CN1C(=O)CC(CCC)N1C(C(=O)CCC)C(=O)OCC
InChIInChI=1S/C24H36N2O5/c1-5-11-19-16-22(28)25(17-18-13-9-10-14-21(18)31-15-7-3)26(19)23(20(27)12-6-2)24(29)30-8-4/h9-10,13-14,19,23H,5-8,11-12,15-17H2,1-4H3
InChIKeyLERLWYRUFPWZRQ-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.89
Rot. Bonds13

About ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate

ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate (PubChem CID 67581326) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate
PubChem CID67581326
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Nameethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate
SMILESCCCOc1ccccc1CN1C(=O)CC(CCC)N1C(C(=O)CCC)C(=O)OCC
InChIInChI=1S/C24H36N2O5/c1-5-11-19-16-22(28)25(17-18-13-9-10-14-21(18)31-15-7-3)26(19)23(20(27)12-6-2)24(29)30-8-4/h9-10,13-14,19,23H,5-8,11-12,15-17H2,1-4H3
InChIKeyLERLWYRUFPWZRQ-UHFFFAOYSA-N
XLogP3.89
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate?
The IUPAC name of ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate (CID 67581326) is ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate.
What is the SMILES notation for ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate?
The canonical SMILES for ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate is CCCOc1ccccc1CN1C(=O)CC(CCC)N1C(C(=O)CCC)C(=O)OCC.
What is the InChIKey of ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate?
The InChIKey is LERLWYRUFPWZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-5-11-19-16-22(28)25(17-18-13-9-10-14-21(18)31-15-7-3)26(19)23(20(27)12-6-2)24(29)30-8-4/h9-10,13-14,19,23H,5-8,11-12,15-17H2,1-4H3.
What are the key properties of ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate?
ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate has a molecular weight of 432.56 g/mol, XLogP of 3.89, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[3-oxo-2-[(2-propoxyphenyl)methyl]-5-propylpyrazolidin-1-yl]hexanoate is sourced from PubChem (CID 67581326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).