2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione

C26H21FN2O2 — CID 132532355

IUPAC2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione
SMILESCn1ccnc1C(c1ccc(F)cc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C26H21FN2O2/c1-29-17-16-28-26(29)22(18-12-14-21(27)15-13-18)23(24(30)19-8-4-2-5-9-19)25(31)20-10-6-3-7-11-20/h2-17,22-23H,1H3
InChIKeyGMXBEUFXUZZIRD-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.07
Rot. Bonds7

About 2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione

2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 132532355) has the molecular formula C26H21FN2O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione
PubChem CID132532355
Molecular FormulaC26H21FN2O2
Molecular Weight412.46 g/mol
Exact Mass412.16
IUPAC Name2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione
SMILESCn1ccnc1C(c1ccc(F)cc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C26H21FN2O2/c1-29-17-16-28-26(29)22(18-12-14-21(27)15-13-18)23(24(30)19-8-4-2-5-9-19)25(31)20-10-6-3-7-11-20/h2-17,22-23H,1H3
InChIKeyGMXBEUFXUZZIRD-UHFFFAOYSA-N
XLogP5.07
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methanol
CID 26722436
(2S)-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylsulfanylpropanamide
CID 25344752
4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid
CID 83853828
2,4-difluoro-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17406821
3,5-difluoro-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17495226
(1R)-N-benzyl-1-(4-fluorophenyl)-1-(1-methylimidazol-2-yl)methanamine
CID 92854408
N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 25338605
4-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzene-1,4-dicarboxamide
CID 51272974
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-iodobenzamide
CID 46685190
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 25388837
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-oxoacetamide
CID 46698674
[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]hydrazine
CID 105192712

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione (CID 132532355) is 2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione is Cn1ccnc1C(c1ccc(F)cc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is GMXBEUFXUZZIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O2/c1-29-17-16-28-26(29)22(18-12-14-21(27)15-13-18)23(24(30)19-8-4-2-5-9-19)25(31)20-10-6-3-7-11-20/h2-17,22-23H,1H3.
What are the key properties of 2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione?
2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 412.46 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 132532355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).