methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate

C19H16F3NO4 — CID 90957439

IUPACmethyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate
SMILESCOC(=O)c1cc(C)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C19H16F3NO4/c1-11-7-13(18(25)26-2)8-14-10-23(17(24)16(11)14)9-12-3-5-15(6-4-12)27-19(20,21)22/h3-8,10,24H,9H2,1-2H3
InChIKeyHPMRQAQHWIRIEO-UHFFFAOYSA-N
MW379.33 g/mol
LogP4.39
Rot. Bonds4

About methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate

methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate (PubChem CID 90957439) has the molecular formula C19H16F3NO4 and a molecular weight of 379.33 g/mol. Its IUPAC name is methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate
PubChem CID90957439
Molecular FormulaC19H16F3NO4
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Namemethyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate
SMILESCOC(=O)c1cc(C)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C19H16F3NO4/c1-11-7-13(18(25)26-2)8-14-10-23(17(24)16(11)14)9-12-3-5-15(6-4-12)27-19(20,21)22/h3-8,10,24H,9H2,1-2H3
InChIKeyHPMRQAQHWIRIEO-UHFFFAOYSA-N
XLogP4.39
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91034424
1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carbonitrile
CID 91182983
5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90853100
7-methyl-5-[(pyridin-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90862048
7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91339955
7-methyl-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91575552
7-methyl-5-[(1-methylpiperidin-4-yl)methoxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90928115
tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate
CID 90976291
6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
CID 91353191
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90771213
4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde
CID 91146873
6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
CID 123192188

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate?
The IUPAC name of methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate (CID 90957439) is methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate?
The canonical SMILES for methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate is COC(=O)c1cc(C)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1.
What is the InChIKey of methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate?
The InChIKey is HPMRQAQHWIRIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4/c1-11-7-13(18(25)26-2)8-14-10-23(17(24)16(11)14)9-12-3-5-15(6-4-12)27-19(20,21)22/h3-8,10,24H,9H2,1-2H3.
What are the key properties of methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate?
methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate has a molecular weight of 379.33 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate is sourced from PubChem (CID 90957439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).