tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane

C27H45NO7 — CID 178004565

IUPACtert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane
SMILESCC.CC.CC.CC(=O)C(CCC=O)N(C=O)C(=O)c1cccc(OCC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C21H27NO7.3C2H6/c1-14-16(20(27)22(13-24)17(15(2)25)9-7-11-23)8-6-10-18(14)28-12-19(26)29-21(3,4)5;3*1-2/h6,8,10-11,13,17H,7,9,12H2,1-5H3;3*1-2H3
InChIKeyZPKGTHOTBLJSOA-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.33
Rot. Bonds10

About tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane

tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane (PubChem CID 178004565) has the molecular formula C27H45NO7 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane
PubChem CID178004565
Molecular FormulaC27H45NO7
Molecular Weight495.66 g/mol
Exact Mass495.32
IUPAC Nametert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane
SMILESCC.CC.CC.CC(=O)C(CCC=O)N(C=O)C(=O)c1cccc(OCC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C21H27NO7.3C2H6/c1-14-16(20(27)22(13-24)17(15(2)25)9-7-11-23)8-6-10-18(14)28-12-19(26)29-21(3,4)5;3*1-2/h6,8,10-11,13,17H,7,9,12H2,1-5H3;3*1-2H3
InChIKeyZPKGTHOTBLJSOA-UHFFFAOYSA-N
XLogP5.33
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 145229617
3-acetamido-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;ethane
CID 171627638
tert-butyl 2-(2,3-diformylphenoxy)acetate
CID 178004978
N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-[2-(2-propoxyethoxy)ethylamino]benzamide
CID 174321847
tert-butyl 3-[2-[[2-[3-[formyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-methylanilino]acetyl]amino]ethoxy]propanoate
CID 167470035
2-[formyl-[[2-methyl-3-(2-oxoethoxy)phenyl]methoxy]amino]-N-methyl-5-oxopentanamide
CID 167039405
tert-butyl 2-[2-(2-hydroxyethoxy)phenoxy]acetate
CID 142585494
tert-butyl 2-(3-chloro-2-iodophenoxy)acetate
CID 16741488
N-formyl-4-hydroxy-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 142327258
tert-butyl 2-(2-methoxy-2-oxoethoxy)benzoate
CID 134353565
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
[2-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 87491705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane?
The IUPAC name of tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane (CID 178004565) is tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane.
What is the SMILES notation for tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane?
The canonical SMILES for tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane is CC.CC.CC.CC(=O)C(CCC=O)N(C=O)C(=O)c1cccc(OCC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane?
The InChIKey is ZPKGTHOTBLJSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO7.3C2H6/c1-14-16(20(27)22(13-24)17(15(2)25)9-7-11-23)8-6-10-18(14)28-12-19(26)29-21(3,4)5;3*1-2/h6,8,10-11,13,17H,7,9,12H2,1-5H3;3*1-2H3.
What are the key properties of tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane?
tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane has a molecular weight of 495.66 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2,6-dioxohexan-3-yl(formyl)carbamoyl]-2-methylphenoxy]acetate;ethane is sourced from PubChem (CID 178004565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).