2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione

C36H26F6N4O8 — CID 139041379

IUPAC2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](F)[C@@H](F)[C@@H](F)c1ccc([N+](=O)[O-])cc1.O=C1c2ccccc2C(=O)N1C[C@H](F)[C@@H](F)[C@@H](F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C18H13F3N2O4/c2*19-14(9-22-17(24)12-3-1-2-4-13(12)18(22)25)16(21)15(20)10-5-7-11(8-6-10)23(26)27/h2*1-8,14-16H,9H2/t2*14-,15-,16+/m00/s1
InChIKeySIGNPZBVLNNJBB-QFWFWQNCSA-N
MW756.61 g/mol
LogP7.16
Rot. Bonds12

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

2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione (PubChem CID 139041379) has the molecular formula C36H26F6N4O8 and a molecular weight of 756.61 g/mol. Its IUPAC name is 2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione
PubChem CID139041379
Molecular FormulaC36H26F6N4O8
Molecular Weight756.61 g/mol
Exact Mass756.17
IUPAC Name2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](F)[C@@H](F)[C@@H](F)c1ccc([N+](=O)[O-])cc1.O=C1c2ccccc2C(=O)N1C[C@H](F)[C@@H](F)[C@@H](F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C18H13F3N2O4/c2*19-14(9-22-17(24)12-3-1-2-4-13(12)18(22)25)16(21)15(20)10-5-7-11(8-6-10)23(26)27/h2*1-8,14-16H,9H2/t2*14-,15-,16+/m00/s1
InChIKeySIGNPZBVLNNJBB-QFWFWQNCSA-N
XLogP7.16
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.61
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
CID 1373043
2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825
2-[(2-fluoro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 70847669
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
(2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide
CID 6999320
1-(difluoromethyl)-4-nitrobenzene
CID 640443
O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
CID 5278728
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
CID 69181676
3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile
CID 174787933
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione (CID 139041379) is 2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H](F)[C@@H](F)[C@@H](F)c1ccc([N+](=O)[O-])cc1.O=C1c2ccccc2C(=O)N1C[C@H](F)[C@@H](F)[C@@H](F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione?
The InChIKey is SIGNPZBVLNNJBB-QFWFWQNCSA-N. The full InChI is InChI=1S/2C18H13F3N2O4/c2*19-14(9-22-17(24)12-3-1-2-4-13(12)18(22)25)16(21)15(20)10-5-7-11(8-6-10)23(26)27/h2*1-8,14-16H,9H2/t2*14-,15-,16+/m00/s1.
What are the key properties of 2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione?
2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione has a molecular weight of 756.61 g/mol, XLogP of 7.16, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 139041379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).