methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate

C19H16F3NO4 — CID 10022600

IUPACmethyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate
SMILESCOC(=O)CN1Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C19H16F3NO4/c1-26-17(24)10-23-9-13-4-7-15(8-16(13)18(23)25)27-11-12-2-5-14(6-3-12)19(20,21)22/h2-8H,9-11H2,1H3
InChIKeyMLRTTYHOMBEYLB-UHFFFAOYSA-N
MW379.33 g/mol
LogP3.41
Rot. Bonds5

About methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate

methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate (PubChem CID 10022600) has the molecular formula C19H16F3NO4 and a molecular weight of 379.33 g/mol. Its IUPAC name is methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate
PubChem CID10022600
Molecular FormulaC19H16F3NO4
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Namemethyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate
SMILESCOC(=O)CN1Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C19H16F3NO4/c1-26-17(24)10-23-9-13-4-7-15(8-16(13)18(23)25)27-11-12-2-5-14(6-3-12)19(20,21)22/h2-8H,9-11H2,1H3
InChIKeyMLRTTYHOMBEYLB-UHFFFAOYSA-N
XLogP3.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate?
The IUPAC name of methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate (CID 10022600) is methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate?
The canonical SMILES for methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate is COC(=O)CN1Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2C1=O.
What is the InChIKey of methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate?
The InChIKey is MLRTTYHOMBEYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4/c1-26-17(24)10-23-9-13-4-7-15(8-16(13)18(23)25)27-11-12-2-5-14(6-3-12)19(20,21)22/h2-8H,9-11H2,1H3.
What are the key properties of methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate?
methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate has a molecular weight of 379.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 10022600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).