3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

C17H13F2NO3 — CID 2768470

IUPAC3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1F)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H13F2NO3/c18-11-5-6-13(14(19)7-11)15(8-16(21)22)20-9-10-3-1-2-4-12(10)17(20)23/h1-7,15H,8-9H2,(H,21,22)
InChIKeyXZQQAOJZOYGXFF-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.14
Rot. Bonds4

About 3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 2768470) has the molecular formula C17H13F2NO3 and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID2768470
Molecular FormulaC17H13F2NO3
Molecular Weight317.29 g/mol
Exact Mass317.09
IUPAC Name3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1F)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H13F2NO3/c18-11-5-6-13(14(19)7-11)15(8-16(21)22)20-9-10-3-1-2-4-12(10)17(20)23/h1-7,15H,8-9H2,(H,21,22)
InChIKeyXZQQAOJZOYGXFF-UHFFFAOYSA-N
XLogP3.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Phthaloyl-DL-phenylalanine
CID 227754
3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
CID 648461
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
Phthalimidoperoxycaproic acid
CID 9860421
4-Phthalimidobutyric acid
CID 18411
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 78185
4,5,6,7-tetrafluoro-2-[(1S)-1-phenylethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 9883659
3-Phthalimidopropionic acid
CID 76859
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 1486764
(2R)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 1486765
(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 5309580

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 2768470) is 3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)CC(c1ccc(F)cc1F)N1Cc2ccccc2C1=O.
What is the InChIKey of 3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is XZQQAOJZOYGXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO3/c18-11-5-6-13(14(19)7-11)15(8-16(21)22)20-9-10-3-1-2-4-12(10)17(20)23/h1-7,15H,8-9H2,(H,21,22).
What are the key properties of 3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 317.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 2768470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).