2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one

C17H21Cl2NO4 — CID 17374586

IUPAC2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
SMILESCCC(Oc1cc(Cl)ccc1Cl)C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H21Cl2NO4/c1-2-14(24-15-11-12(18)3-4-13(15)19)16(21)20-7-5-17(6-8-20)22-9-10-23-17/h3-4,11,14H,2,5-10H2,1H3
InChIKeyIJFLJFUZPROQNZ-UHFFFAOYSA-N
MW374.26 g/mol
LogP3.52
Rot. Bonds4

About 2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one

2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one (PubChem CID 17374586) has the molecular formula C17H21Cl2NO4 and a molecular weight of 374.26 g/mol. Its IUPAC name is 2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one.

Molecular Properties

Compound Name2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
PubChem CID17374586
Molecular FormulaC17H21Cl2NO4
Molecular Weight374.26 g/mol
Exact Mass373.08
IUPAC Name2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
SMILESCCC(Oc1cc(Cl)ccc1Cl)C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H21Cl2NO4/c1-2-14(24-15-11-12(18)3-4-13(15)19)16(21)20-7-5-17(6-8-20)22-9-10-23-17/h3-4,11,14H,2,5-10H2,1H3
InChIKeyIJFLJFUZPROQNZ-UHFFFAOYSA-N
XLogP3.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one?
The IUPAC name of 2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one (CID 17374586) is 2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one.
What is the SMILES notation for 2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one?
The canonical SMILES for 2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one is CCC(Oc1cc(Cl)ccc1Cl)C(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one?
The InChIKey is IJFLJFUZPROQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO4/c1-2-14(24-15-11-12(18)3-4-13(15)19)16(21)20-7-5-17(6-8-20)22-9-10-23-17/h3-4,11,14H,2,5-10H2,1H3.
What are the key properties of 2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one?
2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one has a molecular weight of 374.26 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one is sourced from PubChem (CID 17374586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).