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

C22H15F2NO3 — CID 176522456

IUPACmethyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(-c3ccc(F)cc3F)c2)NC(=O)c2ccccc21
InChIInChI=1S/C22H15F2NO3/c1-28-21(27)22(18-8-3-2-7-17(18)20(26)25-22)14-6-4-5-13(11-14)16-10-9-15(23)12-19(16)24/h2-12H,1H3,(H,25,26)
InChIKeyNSPZWRNZOGTRFF-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.79
Rot. Bonds3

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

methyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522456) has the molecular formula C22H15F2NO3 and a molecular weight of 379.36 g/mol. Its IUPAC name is methyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522456
Molecular FormulaC22H15F2NO3
Molecular Weight379.36 g/mol
Exact Mass379.10
IUPAC Namemethyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(-c3ccc(F)cc3F)c2)NC(=O)c2ccccc21
InChIInChI=1S/C22H15F2NO3/c1-28-21(27)22(18-8-3-2-7-17(18)20(26)25-22)14-6-4-5-13(11-14)16-10-9-15(23)12-19(16)24/h2-12H,1H3,(H,25,26)
InChIKeyNSPZWRNZOGTRFF-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-(4-fluoro-3-(phenylthio)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522414
Methyl 1-(4-fluoro-3-(p-tolylthio)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522415
methyl (E)-3-oxo-1-(3-(3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-en-1-yl)phenyl)isoindoline-1-carboxylate
CID 176522434
Methyl 1-(3-bromo-4-fluorophenyl)-3-oxoisoindoline-1-carboxylate
CID 176522440
Methyl 1-(3'-fluoro-[1,1'-biphenyl]-4-yl)-3-oxoisoindoline-1-carboxylate
CID 176522448
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 69320667
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 69320672
[(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 91515692
1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid
CID 141093098
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-methylpropanoate
CID 151410785
methyl (S)-1-allyl-5-fluoro-3-oxoisoindoline-1-carboxylate
CID 169003775
(1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid
CID 170313225

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate (CID 176522456) is methyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(-c3ccc(F)cc3F)c2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is NSPZWRNZOGTRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2NO3/c1-28-21(27)22(18-8-3-2-7-17(18)20(26)25-22)14-6-4-5-13(11-14)16-10-9-15(23)12-19(16)24/h2-12H,1H3,(H,25,26).
What are the key properties of methyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 379.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2,4-difluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).