methyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate

C23H17F2NO3 — CID 46230307

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CN2Cc3ccccc3C2=O)c(F)c1
InChIInChI=1S/C23H17F2NO3/c1-29-23(28)21-17(7-4-8-19(21)24)14-9-10-16(20(25)11-14)13-26-12-15-5-2-3-6-18(15)22(26)27/h2-11H,12-13H2,1H3
InChIKeyKPHPLMZRRZERMW-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.57
Rot. Bonds4

About methyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate (PubChem CID 46230307) has the molecular formula C23H17F2NO3 and a molecular weight of 393.39 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate
PubChem CID46230307
Molecular FormulaC23H17F2NO3
Molecular Weight393.39 g/mol
Exact Mass393.12
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CN2Cc3ccccc3C2=O)c(F)c1
InChIInChI=1S/C23H17F2NO3/c1-29-23(28)21-17(7-4-8-19(21)24)14-9-10-16(20(25)11-14)13-26-12-15-5-2-3-6-18(15)22(26)27/h2-11H,12-13H2,1H3
InChIKeyKPHPLMZRRZERMW-UHFFFAOYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate (CID 46230307) is methyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CN2Cc3ccccc3C2=O)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate?
The InChIKey is KPHPLMZRRZERMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO3/c1-29-23(28)21-17(7-4-8-19(21)24)14-9-10-16(20(25)11-14)13-26-12-15-5-2-3-6-18(15)22(26)27/h2-11H,12-13H2,1H3.
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate has a molecular weight of 393.39 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 46230307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).