methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate

C17H12F3NO3 — CID 67992519

IUPACmethyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C17H12F3NO3/c1-24-16(23)13-4-2-3-12-14(13)9-21(15(12)22)11-7-5-10(6-8-11)17(18,19)20/h2-8H,9H2,1H3
InChIKeyWAWIOJIJXKFQDR-UHFFFAOYSA-N
MW335.28 g/mol
LogP3.65
Rot. Bonds2

About methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate

methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate (PubChem CID 67992519) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate
PubChem CID67992519
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Namemethyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C17H12F3NO3/c1-24-16(23)13-4-2-3-12-14(13)9-21(15(12)22)11-7-5-10(6-8-11)17(18,19)20/h2-8H,9H2,1H3
InChIKeyWAWIOJIJXKFQDR-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2-methylbenzene-1,3-dicarboxylate;methyl 1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindole-4-carboxylate
CID 158821737
2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate
CID 158769874
2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid
CID 67992426
methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
CID 122476316
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 177224176
4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 139668299
methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630678
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 5,8-dimethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]quinoline-3-carboxylate
CID 177224137
2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
CID 24757845
3-methylidene-1-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 125489925
ethyl 2-[5-[(E)-2-[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]ethenyl]-2,3-dihydro-1H-inden-1-yl]acetate
CID 67992529

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate?
The IUPAC name of methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate (CID 67992519) is methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate.
What is the SMILES notation for methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate?
The canonical SMILES for methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate is COC(=O)c1cccc2c1CN(c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate?
The InChIKey is WAWIOJIJXKFQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3/c1-24-16(23)13-4-2-3-12-14(13)9-21(15(12)22)11-7-5-10(6-8-11)17(18,19)20/h2-8H,9H2,1H3.
What are the key properties of methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate?
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate has a molecular weight of 335.28 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindole-4-carboxylate is sourced from PubChem (CID 67992519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).