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

C19H23NO4 — CID 58220946

IUPAC2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCc1cccc(C)c1C1=C(O)C2(CCC3(CC2)OCCO3)NC1=O
InChIInChI=1S/C19H23NO4/c1-12-4-3-5-13(2)14(12)15-16(21)18(20-17(15)22)6-8-19(9-7-18)23-10-11-24-19/h3-5,21H,6-11H2,1-2H3,(H,20,22)
InChIKeyILXUZIISUXSCTF-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.76
Rot. Bonds1

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

2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (PubChem CID 58220946) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
PubChem CID58220946
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCc1cccc(C)c1C1=C(O)C2(CCC3(CC2)OCCO3)NC1=O
InChIInChI=1S/C19H23NO4/c1-12-4-3-5-13(2)14(12)15-16(21)18(20-17(15)22)6-8-19(9-7-18)23-10-11-24-19/h3-5,21H,6-11H2,1-2H3,(H,20,22)
InChIKeyILXUZIISUXSCTF-UHFFFAOYSA-N
XLogP2.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;1-hydroxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one;1-methyl-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one;hydroxide
CID 159897741
2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
CID 101256781
4-hydroxy-3-(4-iodo-2,6-dimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 59142003
3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one
CID 138582341
10-[3-(4-chlorophenyl)-2-methylphenyl]-9-hydroxy-4-oxa-12-azadispiro[4.2.48.25]tetradec-9-en-11-one
CID 143752811
3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one
CID 54689456
4-hydroxy-8-methoxy-3-(2,3,4,6-tetramethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 54712648
[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
(5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one
CID 54707675
4-hydroxy-8-methoxy-3-(2,4,6-trimethyl-3-phenylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 54692186
3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione
CID 67375580
3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one
CID 59076163

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The IUPAC name of 2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (CID 58220946) is 2-(2,6-dimethylphenyl)-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)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The canonical SMILES for 2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is Cc1cccc(C)c1C1=C(O)C2(CCC3(CC2)OCCO3)NC1=O.
What is the InChIKey of 2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The InChIKey is ILXUZIISUXSCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12-4-3-5-13(2)14(12)15-16(21)18(20-17(15)22)6-8-19(9-7-18)23-10-11-24-19/h3-5,21H,6-11H2,1-2H3,(H,20,22).
What are the key properties of 2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one has a molecular weight of 329.40 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is sourced from PubChem (CID 58220946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).