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

C22H22F3NO3 — CID 123910883

IUPACethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate
SMILESCCOC(=O)C(c1ccc(Cn2cc3ccccc3c2O)cc1)C(C)C(F)(F)F
InChIInChI=1S/C22H22F3NO3/c1-3-29-21(28)19(14(2)22(23,24)25)16-10-8-15(9-11-16)12-26-13-17-6-4-5-7-18(17)20(26)27/h4-11,13-14,19,27H,3,12H2,1-2H3
InChIKeyOCJXLIXTUSESBQ-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.24
Rot. Bonds6

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

ethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate (PubChem CID 123910883) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate
PubChem CID123910883
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Nameethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate
SMILESCCOC(=O)C(c1ccc(Cn2cc3ccccc3c2O)cc1)C(C)C(F)(F)F
InChIInChI=1S/C22H22F3NO3/c1-3-29-21(28)19(14(2)22(23,24)25)16-10-8-15(9-11-16)12-26-13-17-6-4-5-7-18(17)20(26)27/h4-11,13-14,19,27H,3,12H2,1-2H3
InChIKeyOCJXLIXTUSESBQ-UHFFFAOYSA-N
XLogP5.24
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4,4,4-trifluoro-2-[4-[(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
1-Hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylic acid
CID 91035534
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate (CID 123910883) is ethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate is CCOC(=O)C(c1ccc(Cn2cc3ccccc3c2O)cc1)C(C)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate?
The InChIKey is OCJXLIXTUSESBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-3-29-21(28)19(14(2)22(23,24)25)16-10-8-15(9-11-16)12-26-13-17-6-4-5-7-18(17)20(26)27/h4-11,13-14,19,27H,3,12H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate?
ethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate has a molecular weight of 405.42 g/mol, XLogP of 5.24, 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-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate is sourced from PubChem (CID 123910883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).