tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate

C39H55F3O8 — CID 134949674

IUPACtert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1c(CCC(=O)OC(C)(C)C)c(CCC(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc2c1CCC(=O)OC(C)(C)C
InChIInChI=1S/C39H55F3O8/c1-35(2,3)47-31(43)19-15-25-26(16-20-32(44)48-36(4,5)6)28-14-13-24(39(40,41)42)23-30(28)29(18-22-34(46)50-38(10,11)12)27(25)17-21-33(45)49-37(7,8)9/h13-14,23H,15-22H2,1-12H3
InChIKeyOXAUFAJTLMNKDQ-UHFFFAOYSA-N
MW708.86 g/mol
LogP8.96
Rot. Bonds12

About tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate

tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate (PubChem CID 134949674) has the molecular formula C39H55F3O8 and a molecular weight of 708.86 g/mol. Its IUPAC name is tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate
PubChem CID134949674
Molecular FormulaC39H55F3O8
Molecular Weight708.86 g/mol
Exact Mass708.38
IUPAC Nametert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1c(CCC(=O)OC(C)(C)C)c(CCC(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc2c1CCC(=O)OC(C)(C)C
InChIInChI=1S/C39H55F3O8/c1-35(2,3)47-31(43)19-15-25-26(16-20-32(44)48-36(4,5)6)28-14-13-24(39(40,41)42)23-30(28)29(18-22-34(46)50-38(10,11)12)27(25)17-21-33(45)49-37(7,8)9/h13-14,23H,15-22H2,1-12H3
InChIKeyOXAUFAJTLMNKDQ-UHFFFAOYSA-N
XLogP8.96
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate (CID 134949674) is tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate is CC(C)(C)OC(=O)CCc1c(CCC(=O)OC(C)(C)C)c(CCC(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc2c1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate?
The InChIKey is OXAUFAJTLMNKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55F3O8/c1-35(2,3)47-31(43)19-15-25-26(16-20-32(44)48-36(4,5)6)28-14-13-24(39(40,41)42)23-30(28)29(18-22-34(46)50-38(10,11)12)27(25)17-21-33(45)49-37(7,8)9/h13-14,23H,15-22H2,1-12H3.
What are the key properties of tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate?
tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate has a molecular weight of 708.86 g/mol, XLogP of 8.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2,3,4-tris[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-(trifluoromethyl)naphthalen-1-yl]propanoate is sourced from PubChem (CID 134949674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).