tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate

C27H36O7 — CID 146315638

IUPACtert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate
SMILESCOc1cc(CCC(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)c(OC(C)(C)C)cc1OC
InChIInChI=1S/C27H36O7/c1-26(2,3)33-22-16-24(31-8)23(30-7)15-19(22)12-13-21(28)18-10-9-11-20(14-18)32-17-25(29)34-27(4,5)6/h9-11,14-16H,12-13,17H2,1-8H3
InChIKeyQUMJUKZOKWKQIY-UHFFFAOYSA-N
MW472.58 g/mol
LogP5.42
Rot. Bonds10

About tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate

tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate (PubChem CID 146315638) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate
PubChem CID146315638
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Nametert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate
SMILESCOc1cc(CCC(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)c(OC(C)(C)C)cc1OC
InChIInChI=1S/C27H36O7/c1-26(2,3)33-22-16-24(31-8)23(30-7)15-19(22)12-13-21(28)18-10-9-11-20(14-18)32-17-25(29)34-27(4,5)6/h9-11,14-16H,12-13,17H2,1-8H3
InChIKeyQUMJUKZOKWKQIY-UHFFFAOYSA-N
XLogP5.42
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate with MolForge

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Related Compounds

3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
CID 70019196
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502
tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate
CID 146315607
(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22901762
tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate
CID 146315490
tert-butyl 2-[3-[1-hydroxy-3-(4-methoxy-3-methylphenyl)propyl]phenoxy]acetate
CID 123648817
tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate
CID 91047501
6-amino-1-(3-methoxyphenyl)-4,4-dimethylhexan-1-one
CID 116574825
tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate
CID 142585779
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3640913
3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 67803495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate (CID 146315638) is tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate is COc1cc(CCC(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)c(OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate?
The InChIKey is QUMJUKZOKWKQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O7/c1-26(2,3)33-22-16-24(31-8)23(30-7)15-19(22)12-13-21(28)18-10-9-11-20(14-18)32-17-25(29)34-27(4,5)6/h9-11,14-16H,12-13,17H2,1-8H3.
What are the key properties of tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate?
tert-butyl 2-[3-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate has a molecular weight of 472.58 g/mol, XLogP of 5.42, 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-[3-[4,5-dimethoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]phenoxy]acetate is sourced from PubChem (CID 146315638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).