7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid

C18H14F3NO4 — CID 53311336

IUPAC7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C18H14F3NO4/c1-10-6-12(17(24)25)7-13-9-22(16(23)15(10)13)8-11-2-4-14(5-3-11)26-18(19,20)21/h2-7H,8-9H2,1H3,(H,24,25)
InChIKeyIZGHIRHMKPXRNQ-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.75
Rot. Bonds4

About 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid

7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid (PubChem CID 53311336) has the molecular formula C18H14F3NO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid.

Molecular Properties

Compound Name7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid
PubChem CID53311336
Molecular FormulaC18H14F3NO4
Molecular Weight365.31 g/mol
Exact Mass365.09
IUPAC Name7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C18H14F3NO4/c1-10-6-12(17(24)25)7-13-9-22(16(23)15(10)13)8-11-2-4-14(5-3-11)26-18(19,20)21/h2-7H,8-9H2,1H3,(H,24,25)
InChIKeyIZGHIRHMKPXRNQ-UHFFFAOYSA-N
XLogP3.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid?
The IUPAC name of 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid (CID 53311336) is 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid.
What is the SMILES notation for 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid?
The canonical SMILES for 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid is Cc1cc(C(=O)O)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid?
The InChIKey is IZGHIRHMKPXRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO4/c1-10-6-12(17(24)25)7-13-9-22(16(23)15(10)13)8-11-2-4-14(5-3-11)26-18(19,20)21/h2-7H,8-9H2,1H3,(H,24,25).
What are the key properties of 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid?
7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid has a molecular weight of 365.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylic acid is sourced from PubChem (CID 53311336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).