methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate

C20H15F6NO3 — CID 139349548

IUPACmethyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate
SMILESCOC(=O)CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)F
InChIInChI=1S/C20H15F6NO3/c1-30-17(28)9-16(20(24,25)26)11-4-2-5-12(8-11)27-10-14-13(18(27)29)6-3-7-15(14)19(21,22)23/h2-8,16H,9-10H2,1H3
InChIKeyMIBJEOKQIRGSPE-UHFFFAOYSA-N
MW431.33 g/mol
LogP5.07
Rot. Bonds4

About methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate

methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate (PubChem CID 139349548) has the molecular formula C20H15F6NO3 and a molecular weight of 431.33 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate
PubChem CID139349548
Molecular FormulaC20H15F6NO3
Molecular Weight431.33 g/mol
Exact Mass431.10
IUPAC Namemethyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate
SMILESCOC(=O)CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)F
InChIInChI=1S/C20H15F6NO3/c1-30-17(28)9-16(20(24,25)26)11-4-2-5-12(8-11)27-10-14-13(18(27)29)6-3-7-15(14)19(21,22)23/h2-8,16H,9-10H2,1H3
InChIKeyMIBJEOKQIRGSPE-UHFFFAOYSA-N
XLogP5.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate (CID 139349548) is methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate is COC(=O)CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate?
The InChIKey is MIBJEOKQIRGSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6NO3/c1-30-17(28)9-16(20(24,25)26)11-4-2-5-12(8-11)27-10-14-13(18(27)29)6-3-7-15(14)19(21,22)23/h2-8,16H,9-10H2,1H3.
What are the key properties of methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate?
methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate has a molecular weight of 431.33 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoate is sourced from PubChem (CID 139349548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).