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

C28H30O4 — CID 173271816

IUPACtert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2-c2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H30O4/c1-27(2,3)31-25(29)21-15-11-19(12-16-21)23-9-7-8-10-24(23)20-13-17-22(18-14-20)26(30)32-28(4,5)6/h7-18H,1-6H3
InChIKeyZHVNAZXIQUQLMH-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.93
Rot. Bonds4

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

tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate (PubChem CID 173271816) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
PubChem CID173271816
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Nametert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2-c2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H30O4/c1-27(2,3)31-25(29)21-15-11-19(12-16-21)23-9-7-8-10-24(23)20-13-17-22(18-14-20)26(30)32-28(4,5)6/h7-18H,1-6H3
InChIKeyZHVNAZXIQUQLMH-UHFFFAOYSA-N
XLogP6.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
tert-butyl 4-(2-methoxyphenyl)benzoate
CID 134941633
CID 162139404
CID 162139404
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate
CID 178183491
tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate
CID 178183488
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
CID 175791059
tert-butyl 4-(2-formyl-3-phenylmethoxyphenyl)benzoate
CID 178183494
tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate
CID 178183523
tert-butyl 4-(2-cyanothiophen-3-yl)benzoate
CID 18946809

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate?
The IUPAC name of tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate (CID 173271816) is tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate is CC(C)(C)OC(=O)c1ccc(-c2ccccc2-c2ccc(C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate?
The InChIKey is ZHVNAZXIQUQLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-27(2,3)31-25(29)21-15-11-19(12-16-21)23-9-7-8-10-24(23)20-13-17-22(18-14-20)26(30)32-28(4,5)6/h7-18H,1-6H3.
What are the key properties of tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate?
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate has a molecular weight of 430.54 g/mol, XLogP of 6.93, 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-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate is sourced from PubChem (CID 173271816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).