[2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate

C24H31NO7 — CID 139919796

IUPAC[2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate
SMILESCOC(C)ON1C(=O)C(c2c(C)cccc2C)=C(OC(C)=O)C12CCC1(CC2)OCCO1
InChIInChI=1S/C24H31NO7/c1-15-7-6-8-16(2)19(15)20-21(31-17(3)26)23(25(22(20)27)32-18(4)28-5)9-11-24(12-10-23)29-13-14-30-24/h6-8,18H,9-14H2,1-5H3
InChIKeyPMTHDGBMLQNEEE-UHFFFAOYSA-N
MW445.51 g/mol
LogP3.40
Rot. Bonds5

About [2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate

[2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate (PubChem CID 139919796) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is [2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate.

Molecular Properties

Compound Name[2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate
PubChem CID139919796
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name[2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate
SMILESCOC(C)ON1C(=O)C(c2c(C)cccc2C)=C(OC(C)=O)C12CCC1(CC2)OCCO1
InChIInChI=1S/C24H31NO7/c1-15-7-6-8-16(2)19(15)20-21(31-17(3)26)23(25(22(20)27)32-18(4)28-5)9-11-24(12-10-23)29-13-14-30-24/h6-8,18H,9-14H2,1-5H3
InChIKeyPMTHDGBMLQNEEE-UHFFFAOYSA-N
XLogP3.40
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(2,6-dimethylphenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-methylcyclopropane-1-carboxylate
CID 139859895
[3-(2,6-dimethylphenyl)-8-(ethoxymethoxy)-1-(1-methoxyethoxy)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 139919779
2-(2,6-dimethylphenyl)-4-ethoxy-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
CID 101256781
2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
CID 58220946
[3-(2,6-dimethylphenyl)-8-methoxy-1-(1-methoxyethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 139860160
ethyl [8-methoxy-2-oxo-1-propan-2-yloxy-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
CID 58428159
ethyl [1-[hydroxy(methoxy)methoxy]-8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
CID 134333298
[3-(2,6-dimethylphenyl)-1-(ethoxymethoxy)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 139919798
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-ethyl-6-methylanilino)ethanone
CID 109003276
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methyl-1H-indol-3-yl)ethanone
CID 110853564
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxypropan-1-one
CID 115588850
3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-1-azaspiro[4.5]dec-3-en-2-one
CID 139859670

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate?
The IUPAC name of [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) is [2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate.
What is the SMILES notation for [2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate?
The canonical SMILES for [2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate is COC(C)ON1C(=O)C(c2c(C)cccc2C)=C(OC(C)=O)C12CCC1(CC2)OCCO1.
What is the InChIKey of [2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate?
The InChIKey is PMTHDGBMLQNEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO7/c1-15-7-6-8-16(2)19(15)20-21(31-17(3)26)23(25(22(20)27)32-18(4)28-5)9-11-24(12-10-23)29-13-14-30-24/h6-8,18H,9-14H2,1-5H3.
What are the key properties of [2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate?
[2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate has a molecular weight of 445.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylphenyl)-4-(1-methoxyethoxy)-3-oxo-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-1-yl] acetate is sourced from PubChem (CID 139919796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).