3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione

C17H13FN2O3 — CID 69141295

IUPAC3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione
SMILESO=C(Cc1ccc(Cc2ccc(F)cc2)o1)C(=O)c1ncc[nH]1
InChIInChI=1S/C17H13FN2O3/c18-12-3-1-11(2-4-12)9-13-5-6-14(23-13)10-15(21)16(22)17-19-7-8-20-17/h1-8H,9-10H2,(H,19,20)
InChIKeyICWBWGORPZNGHD-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.73
Rot. Bonds6

About 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione

3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione (PubChem CID 69141295) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione
PubChem CID69141295
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione
SMILESO=C(Cc1ccc(Cc2ccc(F)cc2)o1)C(=O)c1ncc[nH]1
InChIInChI=1S/C17H13FN2O3/c18-12-3-1-11(2-4-12)9-13-5-6-14(23-13)10-15(21)16(22)17-19-7-8-20-17/h1-8H,9-10H2,(H,19,20)
InChIKeyICWBWGORPZNGHD-UHFFFAOYSA-N
XLogP2.73
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione?
The IUPAC name of 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione (CID 69141295) is 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione.
What is the SMILES notation for 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione?
The canonical SMILES for 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione is O=C(Cc1ccc(Cc2ccc(F)cc2)o1)C(=O)c1ncc[nH]1.
What is the InChIKey of 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione?
The InChIKey is ICWBWGORPZNGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c18-12-3-1-11(2-4-12)9-13-5-6-14(23-13)10-15(21)16(22)17-19-7-8-20-17/h1-8H,9-10H2,(H,19,20).
What are the key properties of 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione?
3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione has a molecular weight of 312.30 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1H-imidazol-2-yl)propane-1,2-dione is sourced from PubChem (CID 69141295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).