(2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione

C21H22FNO4 — CID 142751405

IUPAC(2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione
SMILESCc1ccc([C@@H](C[N+](=O)[O-])[C@@](F)(C(=O)c2ccccc2)C(=O)C(C)C)cc1
InChIInChI=1S/C21H22FNO4/c1-14(2)19(24)21(22,20(25)17-7-5-4-6-8-17)18(13-23(26)27)16-11-9-15(3)10-12-16/h4-12,14,18H,13H2,1-3H3/t18-,21+/m1/s1
InChIKeyQEKZBGDCSNUMKQ-NQIIRXRSSA-N
MW371.41 g/mol
LogP4.17
Rot. Bonds8

About (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione

(2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione (PubChem CID 142751405) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione.

Molecular Properties

Compound Name(2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione
PubChem CID142751405
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name(2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione
SMILESCc1ccc([C@@H](C[N+](=O)[O-])[C@@](F)(C(=O)c2ccccc2)C(=O)C(C)C)cc1
InChIInChI=1S/C21H22FNO4/c1-14(2)19(24)21(22,20(25)17-7-5-4-6-8-17)18(13-23(26)27)16-11-9-15(3)10-12-16/h4-12,14,18H,13H2,1-3H3/t18-,21+/m1/s1
InChIKeyQEKZBGDCSNUMKQ-NQIIRXRSSA-N
XLogP4.17
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione?
The IUPAC name of (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione (CID 142751405) is (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione.
What is the SMILES notation for (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione?
The canonical SMILES for (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione is Cc1ccc([C@@H](C[N+](=O)[O-])[C@@](F)(C(=O)c2ccccc2)C(=O)C(C)C)cc1.
What is the InChIKey of (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione?
The InChIKey is QEKZBGDCSNUMKQ-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-14(2)19(24)21(22,20(25)17-7-5-4-6-8-17)18(13-23(26)27)16-11-9-15(3)10-12-16/h4-12,14,18H,13H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione?
(2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione has a molecular weight of 371.41 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-phenylpentane-1,3-dione is sourced from PubChem (CID 142751405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).