2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione

C18H14F2N2O5 — CID 134850332

IUPAC2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](F)[C@H](O)[C@@H](F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14F2N2O5/c19-14(9-21-17(24)12-3-1-2-4-13(12)18(21)25)16(23)15(20)10-5-7-11(8-6-10)22(26)27/h1-8,14-16,23H,9H2/t14-,15-,16-/m0/s1
InChIKeyADNUOQCEKHPZGA-JYJNAYRXSA-N
MW376.32 g/mol
LogP2.60
Rot. Bonds6

About 2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione

2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione (PubChem CID 134850332) has the molecular formula C18H14F2N2O5 and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione
PubChem CID134850332
Molecular FormulaC18H14F2N2O5
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC Name2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](F)[C@H](O)[C@@H](F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14F2N2O5/c19-14(9-21-17(24)12-3-1-2-4-13(12)18(21)25)16(23)15(20)10-5-7-11(8-6-10)22(26)27/h1-8,14-16,23H,9H2/t14-,15-,16-/m0/s1
InChIKeyADNUOQCEKHPZGA-JYJNAYRXSA-N
XLogP2.60
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-Nitrobenzyl)isoindole-1,3-dione
CID 270867
(1,3-Dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate
CID 9112714
2-[1,3-Dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 2825592
2-[4-(1,3-Dioxoisoindol-2-yl)phenyl]ethyl nitrate
CID 42623061
3-(4-Fluorophenyl)-3-hydroxy-2-(4-nitrobenzyl)-2,3-dihydroisoindol-1-one
CID 51349703
2-(4-Fluorobenzyl)-5-nitroisoindoline-1,3-dione
CID 1218988
3-Hydroxy-2-(4-nitrobenzyl)-3-phenyl-2,3-dihydroisoindol-1-one
CID 51349702
3-(3-nitrophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3847362
4,5,6,7-tetrafluoro-2-[(1S)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione
CID 10642764
4,5,6,7-tetrafluoro-2-[(1R)-1-(4-nitrophenyl)ethyl]isoindole-1,3-dione
CID 11793360
3-(1,3-Dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid
CID 50877798
3-(5-Methyl-1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid
CID 145959030

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione (CID 134850332) is 2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H](F)[C@H](O)[C@@H](F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione?
The InChIKey is ADNUOQCEKHPZGA-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H14F2N2O5/c19-14(9-21-17(24)12-3-1-2-4-13(12)18(21)25)16(23)15(20)10-5-7-11(8-6-10)22(26)27/h1-8,14-16,23H,9H2/t14-,15-,16-/m0/s1.
What are the key properties of 2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione?
2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione has a molecular weight of 376.32 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 134850332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).