methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C19H14F3NO5 — CID 7201050

IUPACmethyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@](O)(c1ccc(N2C(=O)c3ccccc3C2=O)c(C)c1)C(F)(F)F
InChIInChI=1S/C19H14F3NO5/c1-10-9-11(18(27,17(26)28-2)19(20,21)22)7-8-14(10)23-15(24)12-5-3-4-6-13(12)16(23)25/h3-9,27H,1-2H3/t18-/m1/s1
InChIKeyCWOCHOGPSNJOLL-GOSISDBHSA-N
MW393.32 g/mol
LogP2.72
Rot. Bonds3

About methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 7201050) has the molecular formula C19H14F3NO5 and a molecular weight of 393.32 g/mol. Its IUPAC name is methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID7201050
Molecular FormulaC19H14F3NO5
Molecular Weight393.32 g/mol
Exact Mass393.08
IUPAC Namemethyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@](O)(c1ccc(N2C(=O)c3ccccc3C2=O)c(C)c1)C(F)(F)F
InChIInChI=1S/C19H14F3NO5/c1-10-9-11(18(27,17(26)28-2)19(20,21)22)7-8-14(10)23-15(24)12-5-3-4-6-13(12)16(23)25/h3-9,27H,1-2H3/t18-/m1/s1
InChIKeyCWOCHOGPSNJOLL-GOSISDBHSA-N
XLogP2.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
CID 246499
2-(2,6-Dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 477697
4-(5-tert-butyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 1211700
Methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbonylamino)phenyl]propanoate
CID 4587302
4-(5-Methyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211699
2-(2-Biphenylyl)-1,3-dioxo-5-isoindolinecarboxylic acid
CID 897001
2-(3,4-Dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 722566
2-(4-Carboxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 728460
2-(2,4-dimethylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 867661
1,3-Dioxo-2-[4-(3-oxo-3-phenyl-1-propenyl)phenyl]-5-isoindolinecarboxylic acid
CID 5718243
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methylbenzoic acid
CID 61825806
1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 751383

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 7201050) is methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)[C@](O)(c1ccc(N2C(=O)c3ccccc3C2=O)c(C)c1)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is CWOCHOGPSNJOLL-GOSISDBHSA-N. The full InChI is InChI=1S/C19H14F3NO5/c1-10-9-11(18(27,17(26)28-2)19(20,21)22)7-8-14(10)23-15(24)12-5-3-4-6-13(12)16(23)25/h3-9,27H,1-2H3/t18-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 393.32 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 7201050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).