2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one

C21H27NO5 — CID 101256781

IUPAC2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCCON1C(=O)C(c2c(C)cccc2C)=C(O)C12CCC1(CC2)OCCO1
InChIInChI=1S/C21H27NO5/c1-4-27-22-19(24)17(16-14(2)6-5-7-15(16)3)18(23)20(22)8-10-21(11-9-20)25-12-13-26-21/h5-7,23H,4,8-13H2,1-3H3
InChIKeyZKYOSGSPWOMYPB-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.42
Rot. Bonds3

About 2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one

2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (PubChem CID 101256781) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
PubChem CID101256781
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCCON1C(=O)C(c2c(C)cccc2C)=C(O)C12CCC1(CC2)OCCO1
InChIInChI=1S/C21H27NO5/c1-4-27-22-19(24)17(16-14(2)6-5-7-15(16)3)18(23)20(22)8-10-21(11-9-20)25-12-13-26-21/h5-7,23H,4,8-13H2,1-3H3
InChIKeyZKYOSGSPWOMYPB-UHFFFAOYSA-N
XLogP3.42
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-1-azaspiro[4.5]dec-3-en-2-one
CID 139859670
3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
CID 139860097
2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
CID 58220946
[2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate
CID 139919796
3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one
CID 139859742
[3-(2,6-dimethylphenyl)-1-(ethoxymethoxy)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 139919798
ethyl 8-[[2-(2,6-dimethylphenyl)acetyl]-hydroxyamino]-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 139859853
3-(2-chlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione
CID 139919790
4-hydroxy-8-methoxy-1-(oxan-3-ylmethoxy)-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58428052
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 130238807
3-(2,6-dimethylphenyl)-4-hydroxy-5,5-dimethyl-1-propan-2-ylpyrrol-2-one
CID 139859792

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The IUPAC name of 2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (CID 101256781) is 2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The canonical SMILES for 2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is CCON1C(=O)C(c2c(C)cccc2C)=C(O)C12CCC1(CC2)OCCO1.
What is the InChIKey of 2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The InChIKey is ZKYOSGSPWOMYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-4-27-22-19(24)17(16-14(2)6-5-7-15(16)3)18(23)20(22)8-10-21(11-9-20)25-12-13-26-21/h5-7,23H,4,8-13H2,1-3H3.
What are the key properties of 2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one has a molecular weight of 373.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is sourced from PubChem (CID 101256781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).