ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate

C22H21F4NO3 — CID 123696340

IUPACethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate
SMILESCCOC(=O)C(c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(C)C(F)(F)F
InChIInChI=1S/C22H21F4NO3/c1-3-30-21(29)19(13(2)22(24,25)26)15-9-7-14(8-10-15)11-27-12-17-16(20(27)28)5-4-6-18(17)23/h4-10,12-13,19,28H,3,11H2,1-2H3
InChIKeyGDZYVFSXYAXRGS-UHFFFAOYSA-N
MW423.41 g/mol
LogP5.38
Rot. Bonds6

About ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate

ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate (PubChem CID 123696340) has the molecular formula C22H21F4NO3 and a molecular weight of 423.41 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate
PubChem CID123696340
Molecular FormulaC22H21F4NO3
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC Nameethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate
SMILESCCOC(=O)C(c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(C)C(F)(F)F
InChIInChI=1S/C22H21F4NO3/c1-3-30-21(29)19(13(2)22(24,25)26)15-9-7-14(8-10-15)11-27-12-17-16(20(27)28)5-4-6-18(17)23/h4-10,12-13,19,28H,3,11H2,1-2H3
InChIKeyGDZYVFSXYAXRGS-UHFFFAOYSA-N
XLogP5.38
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate with MolForge

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Related Compounds

6-Fluoro-2-[(4-fluorophenyl)methyl]-7-methylisoindol-1-ol
CID 90705871
2-[[4-(Trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90773222
2-[3-(2,4-Difluorophenyl)propyl]isoindol-1-ol
CID 90794714
2-[3-[3-(Trifluoromethyl)phenyl]propyl]isoindol-1-ol
CID 90805338
5-Fluoro-7-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90878820
5-Fluoro-7-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90893129
Methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate
CID 90957439
2-[3-(3-Fluorophenyl)propyl]isoindol-1-ol
CID 91098205
2-[(2,4-Difluorophenyl)methyl]isoindol-1-ol
CID 91103901
2-[(4-Ethylphenyl)methyl]-5-fluoro-7-methylisoindol-1-ol
CID 91125397
2-Benzyl-7-(trifluoromethyl)isoindol-1-ol
CID 91160152
2-[3-(2-Fluorophenyl)propyl]isoindol-1-ol
CID 91248377

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate (CID 123696340) is ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate is CCOC(=O)C(c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(C)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate?
The InChIKey is GDZYVFSXYAXRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO3/c1-3-30-21(29)19(13(2)22(24,25)26)15-9-7-14(8-10-15)11-27-12-17-16(20(27)28)5-4-6-18(17)23/h4-10,12-13,19,28H,3,11H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate?
ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate has a molecular weight of 423.41 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate is sourced from PubChem (CID 123696340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).