ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate

C24H24F3NO4 — CID 139349940

IUPACethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate
SMILESCCOC(=O)CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CC(CO)C1
InChIInChI=1S/C24H24F3NO4/c1-2-32-21(30)12-23(10-15(11-23)14-29)16-5-3-6-17(9-16)28-13-19-18(22(28)31)7-4-8-20(19)24(25,26)27/h3-9,15,29H,2,10-14H2,1H3
InChIKeyUSOOWTPZJXPZPM-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.46
Rot. Bonds6

About ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate

ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate (PubChem CID 139349940) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate
PubChem CID139349940
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Nameethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate
SMILESCCOC(=O)CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CC(CO)C1
InChIInChI=1S/C24H24F3NO4/c1-2-32-21(30)12-23(10-15(11-23)14-29)16-5-3-6-17(9-16)28-13-19-18(22(28)31)7-4-8-20(19)24(25,26)27/h3-9,15,29H,2,10-14H2,1H3
InChIKeyUSOOWTPZJXPZPM-UHFFFAOYSA-N
XLogP4.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate?
The IUPAC name of ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate (CID 139349940) is ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate.
What is the SMILES notation for ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate?
The canonical SMILES for ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate is CCOC(=O)CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CC(CO)C1.
What is the InChIKey of ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate?
The InChIKey is USOOWTPZJXPZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-2-32-21(30)12-23(10-15(11-23)14-29)16-5-3-6-17(9-16)28-13-19-18(22(28)31)7-4-8-20(19)24(25,26)27/h3-9,15,29H,2,10-14H2,1H3.
What are the key properties of ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate?
ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate has a molecular weight of 447.45 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate is sourced from PubChem (CID 139349940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).