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

C22H16FNO3 — CID 176522448

IUPACmethyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cccc(F)c3)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C22H16FNO3/c1-27-21(26)22(19-8-3-2-7-18(19)20(25)24-22)16-11-9-14(10-12-16)15-5-4-6-17(23)13-15/h2-13H,1H3,(H,24,25)
InChIKeyGBDYXAJRFMCCPR-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.65
Rot. Bonds3

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

methyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522448) has the molecular formula C22H16FNO3 and a molecular weight of 361.37 g/mol. Its IUPAC name is methyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522448
Molecular FormulaC22H16FNO3
Molecular Weight361.37 g/mol
Exact Mass361.11
IUPAC Namemethyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cccc(F)c3)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C22H16FNO3/c1-27-21(26)22(19-8-3-2-7-18(19)20(25)24-22)16-11-9-14(10-12-16)15-5-4-6-17(23)13-15/h2-13H,1H3,(H,24,25)
InChIKeyGBDYXAJRFMCCPR-UHFFFAOYSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-oxo-2,3-dihydro-1H-isoindole-1-carboxylate
CID 75525668
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 156189784
methyl 2-benzyl-3-oxo-2,3-dihydro-1H-isoindole-1-carboxylate
CID 11011427
(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)-3-phenylpent-4-enoic acid
CID 162405688
(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)-2-phenylpent-4-enoic acid
CID 162405690
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-(2',4'-difluoro-[1,1'-biphenyl]-3-yl)-3-oxoisoindoline-1-carboxylate
CID 176522456
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate
CID 150495672
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 69320667

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate (CID 176522448) is methyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2ccc(-c3cccc(F)c3)cc2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is GBDYXAJRFMCCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3/c1-27-21(26)22(19-8-3-2-7-18(19)20(25)24-22)16-11-9-14(10-12-16)15-5-4-6-17(23)13-15/h2-13H,1H3,(H,24,25).
What are the key properties of methyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 361.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(3-fluorophenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).