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

C28H28FNO4 — CID 172795236

IUPAC(2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-[4-(2-methylphenyl)phenyl]pentane-1,3-dione
SMILESCc1ccc([C@@H](C[N+](=O)[O-])[C@@](F)(C(=O)c2ccc(-c3ccccc3C)cc2)C(=O)C(C)C)cc1
InChIInChI=1S/C28H28FNO4/c1-18(2)26(31)28(29,25(17-30(33)34)22-11-9-19(3)10-12-22)27(32)23-15-13-21(14-16-23)24-8-6-5-7-20(24)4/h5-16,18,25H,17H2,1-4H3/t25-,28+/m1/s1
InChIKeyQCNMZSBIUUEMGH-NAKRPHOHSA-N
MW461.53 g/mol
LogP6.15
Rot. Bonds9

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

(2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-[4-(2-methylphenyl)phenyl]pentane-1,3-dione (PubChem CID 172795236) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-[4-(2-methylphenyl)phenyl]pentane-1,3-dione.

Molecular Properties

Compound Name(2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-[4-(2-methylphenyl)phenyl]pentane-1,3-dione
PubChem CID172795236
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name(2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-[4-(2-methylphenyl)phenyl]pentane-1,3-dione
SMILESCc1ccc([C@@H](C[N+](=O)[O-])[C@@](F)(C(=O)c2ccc(-c3ccccc3C)cc2)C(=O)C(C)C)cc1
InChIInChI=1S/C28H28FNO4/c1-18(2)26(31)28(29,25(17-30(33)34)22-11-9-19(3)10-12-22)27(32)23-15-13-21(14-16-23)24-8-6-5-7-20(24)4/h5-16,18,25H,17H2,1-4H3/t25-,28+/m1/s1
InChIKeyQCNMZSBIUUEMGH-NAKRPHOHSA-N
XLogP6.15
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.15
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-[4-(2-methylphenyl)phenyl]pentane-1,3-dione?
The IUPAC name of (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-[4-(2-methylphenyl)phenyl]pentane-1,3-dione (CID 172795236) is (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-[4-(2-methylphenyl)phenyl]pentane-1,3-dione.
What is the SMILES notation for (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-[4-(2-methylphenyl)phenyl]pentane-1,3-dione?
The canonical SMILES for (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-[4-(2-methylphenyl)phenyl]pentane-1,3-dione is Cc1ccc([C@@H](C[N+](=O)[O-])[C@@](F)(C(=O)c2ccc(-c3ccccc3C)cc2)C(=O)C(C)C)cc1.
What is the InChIKey of (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-[4-(2-methylphenyl)phenyl]pentane-1,3-dione?
The InChIKey is QCNMZSBIUUEMGH-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-18(2)26(31)28(29,25(17-30(33)34)22-11-9-19(3)10-12-22)27(32)23-15-13-21(14-16-23)24-8-6-5-7-20(24)4/h5-16,18,25H,17H2,1-4H3/t25-,28+/m1/s1.
What are the key properties of (2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-[4-(2-methylphenyl)phenyl]pentane-1,3-dione?
(2S)-2-fluoro-4-methyl-2-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1-[4-(2-methylphenyl)phenyl]pentane-1,3-dione has a molecular weight of 461.53 g/mol, XLogP of 6.15, 9 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-[4-(2-methylphenyl)phenyl]pentane-1,3-dione is sourced from PubChem (CID 172795236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).