2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C17H18Cl2N2O5 — CID 7821458

IUPAC2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H18Cl2N2O5/c18-11-3-4-13(12(19)9-11)25-7-8-26-14(22)10-21-15(23)17(20-16(21)24)5-1-2-6-17/h3-4,9H,1-2,5-8,10H2,(H,20,24)
InChIKeyIOKLCNJMYVACRZ-UHFFFAOYSA-N
MW401.25 g/mol
LogP2.78
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 7821458) has the molecular formula C17H18Cl2N2O5 and a molecular weight of 401.25 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID7821458
Molecular FormulaC17H18Cl2N2O5
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Name2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H18Cl2N2O5/c18-11-3-4-13(12(19)9-11)25-7-8-26-14(22)10-21-15(23)17(20-16(21)24)5-1-2-6-17/h3-4,9H,1-2,5-8,10H2,(H,20,24)
InChIKeyIOKLCNJMYVACRZ-UHFFFAOYSA-N
XLogP2.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 7821458) is 2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for 2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is IOKLCNJMYVACRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O5/c18-11-3-4-13(12(19)9-11)25-7-8-26-14(22)10-21-15(23)17(20-16(21)24)5-1-2-6-17/h3-4,9H,1-2,5-8,10H2,(H,20,24).
What are the key properties of 2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 401.25 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 7821458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).