[2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C21H22F4N2O7 — CID 24818195

IUPAC[2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCCCC12NC(=O)N(CC(=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F)C2=O
InChIInChI=1S/C21H22F4N2O7/c1-11-4-2-3-7-21(11)17(30)27(20(31)26-21)9-16(29)32-10-14(28)13-6-5-12(33-18(22)23)8-15(13)34-19(24)25/h5-6,8,11,18-19H,2-4,7,9-10H2,1H3,(H,26,31)
InChIKeyZMHQPRUIBFKWBF-UHFFFAOYSA-N
MW490.41 g/mol
LogP3.12
Rot. Bonds9

About [2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

[2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 24818195) has the molecular formula C21H22F4N2O7 and a molecular weight of 490.41 g/mol. Its IUPAC name is [2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name[2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID24818195
Molecular FormulaC21H22F4N2O7
Molecular Weight490.41 g/mol
Exact Mass490.14
IUPAC Name[2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCCCC12NC(=O)N(CC(=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F)C2=O
InChIInChI=1S/C21H22F4N2O7/c1-11-4-2-3-7-21(11)17(30)27(20(31)26-21)9-16(29)32-10-14(28)13-6-5-12(33-18(22)23)8-15(13)34-19(24)25/h5-6,8,11,18-19H,2-4,7,9-10H2,1H3,(H,26,31)
InChIKeyZMHQPRUIBFKWBF-UHFFFAOYSA-N
XLogP3.12
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469769
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955337
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955679
phenacyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480580
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469529
2-oxopropyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955763
3-(4-fluorophenoxy)propyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469448
3-(4-fluorophenoxy)propyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 42980820
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469621
(1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 18272293
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955499
[2-(dimethylamino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955397

Frequently Asked Questions

What is the IUPAC name of [2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of [2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 24818195) is [2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for [2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for [2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CC1CCCCC12NC(=O)N(CC(=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F)C2=O.
What is the InChIKey of [2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is ZMHQPRUIBFKWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O7/c1-11-4-2-3-7-21(11)17(30)27(20(31)26-21)9-16(29)32-10-14(28)13-6-5-12(33-18(22)23)8-15(13)34-19(24)25/h5-6,8,11,18-19H,2-4,7,9-10H2,1H3,(H,26,31).
What are the key properties of [2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
[2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 490.41 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,4-bis(difluoromethoxy)phenyl]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 24818195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).