tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate

C28H38O4 — CID 146504797

IUPACtert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate
SMILESCC(C)c1cccc(CC(C)c2cccc(C(=O)OC(C)(C)C)c2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C28H38O4/c1-18(2)23-15-11-13-21(24(23)26(30)32-28(7,8)9)16-19(3)20-12-10-14-22(17-20)25(29)31-27(4,5)6/h10-15,17-19H,16H2,1-9H3
InChIKeyYLSOSTAEOCDOLF-UHFFFAOYSA-N
MW438.61 g/mol
LogP7.07
Rot. Bonds6

About tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate

tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate (PubChem CID 146504797) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate
PubChem CID146504797
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Nametert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate
SMILESCC(C)c1cccc(CC(C)c2cccc(C(=O)OC(C)(C)C)c2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C28H38O4/c1-18(2)23-15-11-13-21(24(23)26(30)32-28(7,8)9)16-19(3)20-12-10-14-22(17-20)25(29)31-27(4,5)6/h10-15,17-19H,16H2,1-9H3
InChIKeyYLSOSTAEOCDOLF-UHFFFAOYSA-N
XLogP7.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate with MolForge

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Related Compounds

tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate
CID 123261488
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tert-butyl 3-(methylcarbamoyl)benzoate
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tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate
CID 76779879
tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 67395736
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-iodobenzoate
CID 18386959
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate
CID 59409220
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
methyl 3-[(2R)-1-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 174522525

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate?
The IUPAC name of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate (CID 146504797) is tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate.
What is the SMILES notation for tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate?
The canonical SMILES for tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate is CC(C)c1cccc(CC(C)c2cccc(C(=O)OC(C)(C)C)c2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate?
The InChIKey is YLSOSTAEOCDOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-18(2)23-15-11-13-21(24(23)26(30)32-28(7,8)9)16-19(3)20-12-10-14-22(17-20)25(29)31-27(4,5)6/h10-15,17-19H,16H2,1-9H3.
What are the key properties of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate?
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate has a molecular weight of 438.61 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate is sourced from PubChem (CID 146504797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).