tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate

C21H26O3 — CID 59138328

IUPACtert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate
SMILESCc1ccc(-c2cccc(OC(C)(C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C21H26O3/c1-15-10-12-16(13-11-15)17-8-7-9-18(14-17)23-21(5,6)19(22)24-20(2,3)4/h7-14H,1-6H3
InChIKeyKDPGCYCDLWGLFX-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.16
Rot. Bonds4

About tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate

tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate (PubChem CID 59138328) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate
PubChem CID59138328
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nametert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate
SMILESCc1ccc(-c2cccc(OC(C)(C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C21H26O3/c1-15-10-12-16(13-11-15)17-8-7-9-18(14-17)23-21(5,6)19(22)24-20(2,3)4/h7-14H,1-6H3
InChIKeyKDPGCYCDLWGLFX-UHFFFAOYSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(2-amino-4-phenylphenoxy)-2-methylpropanoate
CID 146600874
tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
CID 18766548
tert-butyl 2-[3-(3-aminopropyl)phenoxy]-2-methylpropanoate
CID 18766464
2-methyl-2-(3-pyridin-4-ylphenoxy)propanoic acid
CID 117051555
methyl 2-(3-methoxyphenoxy)-2-methylpropanoate
CID 70830796
[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate
CID 101082336
tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 2-methyl-2-[4-[4-oxo-4-[3-phenyl-N-(trifluoromethyl)anilino]butyl]phenoxy]propanoate
CID 90961323
tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate
CID 18766479
tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate
CID 23159349
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate (CID 59138328) is tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate is Cc1ccc(-c2cccc(OC(C)(C)C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate?
The InChIKey is KDPGCYCDLWGLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-15-10-12-16(13-11-15)17-8-7-9-18(14-17)23-21(5,6)19(22)24-20(2,3)4/h7-14H,1-6H3.
What are the key properties of tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate?
tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate has a molecular weight of 326.44 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate is sourced from PubChem (CID 59138328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).