1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid

C19H15F2NO3 — CID 138609225

IUPAC1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C1c2c(F)ccc(F)c2CN1c1ccc(C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C19H15F2NO3/c20-14-6-7-15(21)16-13(14)10-22(17(16)23)12-4-2-11(3-5-12)19(18(24)25)8-1-9-19/h2-7H,1,8-10H2,(H,24,25)
InChIKeyZSZCIAODSHFNBW-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.63
Rot. Bonds3

About 1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid

1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 138609225) has the molecular formula C19H15F2NO3 and a molecular weight of 343.33 g/mol. Its IUPAC name is 1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID138609225
Molecular FormulaC19H15F2NO3
Molecular Weight343.33 g/mol
Exact Mass343.10
IUPAC Name1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C1c2c(F)ccc(F)c2CN1c1ccc(C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C19H15F2NO3/c20-14-6-7-15(21)16-13(14)10-22(17(16)23)12-4-2-11(3-5-12)19(18(24)25)8-1-9-19/h2-7H,1,8-10H2,(H,24,25)
InChIKeyZSZCIAODSHFNBW-UHFFFAOYSA-N
XLogP3.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid (CID 138609225) is 1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid is O=C1c2c(F)ccc(F)c2CN1c1ccc(C2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is ZSZCIAODSHFNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO3/c20-14-6-7-15(21)16-13(14)10-22(17(16)23)12-4-2-11(3-5-12)19(18(24)25)8-1-9-19/h2-7H,1,8-10H2,(H,24,25).
What are the key properties of 1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid?
1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 343.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 138609225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).