tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate

C23H28O4 — CID 70169590

IUPACtert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28O4/c1-22(2,3)26-20(24)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(25)27-23(4,5)6/h7-14H,15H2,1-6H3
InChIKeyZIAOGFZOPIOTDE-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.19
Rot. Bonds4

About tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate

tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate (PubChem CID 70169590) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
PubChem CID70169590
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Nametert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cc2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28O4/c1-22(2,3)26-20(24)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(25)27-23(4,5)6/h7-14H,15H2,1-6H3
InChIKeyZIAOGFZOPIOTDE-UHFFFAOYSA-N
XLogP5.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate with MolForge

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Related Compounds

tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate
CID 134407020
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoate
CID 12018888
tert-butyl 4-[2-[methoxy(methyl)amino]-2-oxoethyl]benzoate
CID 59331582
tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate
CID 69091237
tert-butyl 4-(azetidin-3-ylmethyl)benzoate
CID 167726888
tert-butyl 4-(5-oxopentyl)benzoate
CID 10400485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate (CID 70169590) is tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(Cc2ccc(C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate?
The InChIKey is ZIAOGFZOPIOTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-22(2,3)26-20(24)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(25)27-23(4,5)6/h7-14H,15H2,1-6H3.
What are the key properties of tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate?
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate has a molecular weight of 368.47 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate is sourced from PubChem (CID 70169590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).