2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one

C48H57NO10 — CID 54250117

IUPAC2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one
SMILESCC(C)(C)C(=O)c1ccc(OCCOC(=O)CN2C(=O)c3ccccc3C2=O)cc1.COCCOc1ccc(CCC(C)=O)cc1.Cc1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H23NO6.C13H18O3.C12H16O/c1-23(2,3)20(26)15-8-10-16(11-9-15)29-12-13-30-19(25)14-24-21(27)17-6-4-5-7-18(17)22(24)28;1-11(14)3-4-12-5-7-13(8-6-12)16-10-9-15-2;1-9-5-7-10(8-6-9)11(13)12(2,3)4/h4-11H,12-14H2,1-3H3;5-8H,3-4,9-10H2,1-2H3;5-8H,1-4H3
InChIKeyQWEAZMAQAYZHAN-UHFFFAOYSA-N
MW807.98 g/mol
LogP8.59
Rot. Bonds15

About 2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one

2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one (PubChem CID 54250117) has the molecular formula C48H57NO10 and a molecular weight of 807.98 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one
PubChem CID54250117
Molecular FormulaC48H57NO10
Molecular Weight807.98 g/mol
Exact Mass807.40
IUPAC Name2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one
SMILESCC(C)(C)C(=O)c1ccc(OCCOC(=O)CN2C(=O)c3ccccc3C2=O)cc1.COCCOc1ccc(CCC(C)=O)cc1.Cc1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H23NO6.C13H18O3.C12H16O/c1-23(2,3)20(26)15-8-10-16(11-9-15)29-12-13-30-19(25)14-24-21(27)17-6-4-5-7-18(17)22(24)28;1-11(14)3-4-12-5-7-13(8-6-12)16-10-9-15-2;1-9-5-7-10(8-6-9)11(13)12(2,3)4/h4-11H,12-14H2,1-3H3;5-8H,3-4,9-10H2,1-2H3;5-8H,1-4H3
InChIKeyQWEAZMAQAYZHAN-UHFFFAOYSA-N
XLogP8.59
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.98
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one with MolForge

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)acetic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 159573784
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4682406
2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane
CID 54247570
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate
CID 19226189
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7901050
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062
2-[4-[4-(2-methoxyethoxy)benzoyl]phenoxy]ethyl 2-(2,5-dioxopyrrol-1-yl)acetate
CID 145121812
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796898
2-(2,6-dichlorophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951334
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one?
The IUPAC name of 2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one (CID 54250117) is 2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one?
The canonical SMILES for 2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one is CC(C)(C)C(=O)c1ccc(OCCOC(=O)CN2C(=O)c3ccccc3C2=O)cc1.COCCOc1ccc(CCC(C)=O)cc1.Cc1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one?
The InChIKey is QWEAZMAQAYZHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6.C13H18O3.C12H16O/c1-23(2,3)20(26)15-8-10-16(11-9-15)29-12-13-30-19(25)14-24-21(27)17-6-4-5-7-18(17)22(24)28;1-11(14)3-4-12-5-7-13(8-6-12)16-10-9-15-2;1-9-5-7-10(8-6-9)11(13)12(2,3)4/h4-11H,12-14H2,1-3H3;5-8H,3-4,9-10H2,1-2H3;5-8H,1-4H3.
What are the key properties of 2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one?
2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one has a molecular weight of 807.98 g/mol, XLogP of 8.59, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-methylphenyl)propan-1-one;2-[4-(2,2-dimethylpropanoyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;4-[4-(2-methoxyethoxy)phenyl]butan-2-one is sourced from PubChem (CID 54250117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).