tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate

C22H26O4 — CID 66699982

IUPACtert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate
SMILESCC(=O)OC(C)c1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C22H26O4/c1-14-13-17(11-12-18(14)21(24)26-22(4,5)6)20-10-8-7-9-19(20)15(2)25-16(3)23/h7-13,15H,1-6H3
InChIKeyRUTPTJJKWBHTSC-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate

tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate (PubChem CID 66699982) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate
PubChem CID66699982
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Nametert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate
SMILESCC(=O)OC(C)c1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C22H26O4/c1-14-13-17(11-12-18(14)21(24)26-22(4,5)6)20-10-8-7-9-19(20)15(2)25-16(3)23/h7-13,15H,1-6H3
InChIKeyRUTPTJJKWBHTSC-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-(2-methylphenyl)ethyl] acetate
CID 102370508
[(1R)-1-(2-methylphenyl)ethyl] acetate
CID 11062959
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate
CID 67423577
tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate
CID 18398662
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
tert-butyl 5-(2-fluorophenyl)-2-hydroxybenzoate
CID 174729954

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate (CID 66699982) is tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate is CC(=O)OC(C)c1ccccc1-c1ccc(C(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate?
The InChIKey is RUTPTJJKWBHTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-14-13-17(11-12-18(14)21(24)26-22(4,5)6)20-10-8-7-9-19(20)15(2)25-16(3)23/h7-13,15H,1-6H3.
What are the key properties of tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate?
tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate has a molecular weight of 354.45 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-acetyloxyethyl)phenyl]-2-methylbenzoate is sourced from PubChem (CID 66699982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).