3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one

C20H28F3NO4 — CID 132523299

IUPAC3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one
SMILESCON1C(=O)c2ccccc2C1(OCC[C@@H](C)CCCC(C)(C)O)C(F)(F)F
InChIInChI=1S/C20H28F3NO4/c1-14(8-7-12-18(2,3)26)11-13-28-19(20(21,22)23)16-10-6-5-9-15(16)17(25)24(19)27-4/h5-6,9-10,14,26H,7-8,11-13H2,1-4H3/t14-,19?/m0/s1
InChIKeyZBZOQJDQZQBFJM-KTQQKIMGSA-N
MW403.44 g/mol
LogP4.40
Rot. Bonds9

About 3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one

3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one (PubChem CID 132523299) has the molecular formula C20H28F3NO4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one.

Molecular Properties

Compound Name3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one
PubChem CID132523299
Molecular FormulaC20H28F3NO4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC Name3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one
SMILESCON1C(=O)c2ccccc2C1(OCC[C@@H](C)CCCC(C)(C)O)C(F)(F)F
InChIInChI=1S/C20H28F3NO4/c1-14(8-7-12-18(2,3)26)11-13-28-19(20(21,22)23)16-10-6-5-9-15(16)17(25)24(19)27-4/h5-6,9-10,14,26H,7-8,11-13H2,1-4H3/t14-,19?/m0/s1
InChIKeyZBZOQJDQZQBFJM-KTQQKIMGSA-N
XLogP4.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one?
The IUPAC name of 3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one (CID 132523299) is 3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one.
What is the SMILES notation for 3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one?
The canonical SMILES for 3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one is CON1C(=O)c2ccccc2C1(OCC[C@@H](C)CCCC(C)(C)O)C(F)(F)F.
What is the InChIKey of 3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one?
The InChIKey is ZBZOQJDQZQBFJM-KTQQKIMGSA-N. The full InChI is InChI=1S/C20H28F3NO4/c1-14(8-7-12-18(2,3)26)11-13-28-19(20(21,22)23)16-10-6-5-9-15(16)17(25)24(19)27-4/h5-6,9-10,14,26H,7-8,11-13H2,1-4H3/t14-,19?/m0/s1.
What are the key properties of 3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one?
3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one has a molecular weight of 403.44 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-7-hydroxy-3,7-dimethyloctoxy]-2-methoxy-3-(trifluoromethyl)isoindol-1-one is sourced from PubChem (CID 132523299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).