tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate

C21H26O3 — CID 20610670

IUPACtert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
SMILESCc1ccc(C(C)(C)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26O3/c1-15-7-9-16(10-8-15)21(5,6)17-11-13-18(14-12-17)23-19(22)24-20(2,3)4/h7-14H,1-6H3
InChIKeyYMYOJABVZVABGN-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.63
Rot. Bonds3

About tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate

tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate (PubChem CID 20610670) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
PubChem CID20610670
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nametert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
SMILESCc1ccc(C(C)(C)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26O3/c1-15-7-9-16(10-8-15)21(5,6)17-11-13-18(14-12-17)23-19(22)24-20(2,3)4/h7-14H,1-6H3
InChIKeyYMYOJABVZVABGN-UHFFFAOYSA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 21360353
[4-[2-[4-[dimethyl-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]silyl]oxyphenyl]propan-2-yl]phenyl] methyl carbonate
CID 162487614
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
bis(4-methylphenyl) carbonate;ethane
CID 145416039
[4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate
CID 101465913
4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid
CID 70654079
[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one
CID 162200473
[4-[2-[4-[4-(N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate
CID 59937331

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate (CID 20610670) is tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate is Cc1ccc(C(C)(C)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate?
The InChIKey is YMYOJABVZVABGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-15-7-9-16(10-8-15)21(5,6)17-11-13-18(14-12-17)23-19(22)24-20(2,3)4/h7-14H,1-6H3.
What are the key properties of tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate?
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate has a molecular weight of 326.44 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate is sourced from PubChem (CID 20610670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).