2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one

C23H18F2N6O5 — CID 174716691

IUPAC2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one
SMILESO=C(C(Cn1ccnc1)c1ccc(F)cc1[N+](=O)[O-])C(Cn1ccnc1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H18F2N6O5/c24-15-1-3-17(21(9-15)30(33)34)19(11-28-7-5-26-13-28)23(32)20(12-29-8-6-27-14-29)18-4-2-16(25)10-22(18)31(35)36/h1-10,13-14,19-20H,11-12H2
InChIKeyMCURCDHVNNKKOO-UHFFFAOYSA-N
MW496.43 g/mol
LogP4.01
Rot. Bonds10

About 2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one

2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one (PubChem CID 174716691) has the molecular formula C23H18F2N6O5 and a molecular weight of 496.43 g/mol. Its IUPAC name is 2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one
PubChem CID174716691
Molecular FormulaC23H18F2N6O5
Molecular Weight496.43 g/mol
Exact Mass496.13
IUPAC Name2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one
SMILESO=C(C(Cn1ccnc1)c1ccc(F)cc1[N+](=O)[O-])C(Cn1ccnc1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H18F2N6O5/c24-15-1-3-17(21(9-15)30(33)34)19(11-28-7-5-26-13-28)23(32)20(12-29-8-6-27-14-29)18-4-2-16(25)10-22(18)31(35)36/h1-10,13-14,19-20H,11-12H2
InChIKeyMCURCDHVNNKKOO-UHFFFAOYSA-N
XLogP4.01
TPSA138.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one?
The IUPAC name of 2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one (CID 174716691) is 2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one.
What is the SMILES notation for 2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one?
The canonical SMILES for 2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one is O=C(C(Cn1ccnc1)c1ccc(F)cc1[N+](=O)[O-])C(Cn1ccnc1)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one?
The InChIKey is MCURCDHVNNKKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O5/c24-15-1-3-17(21(9-15)30(33)34)19(11-28-7-5-26-13-28)23(32)20(12-29-8-6-27-14-29)18-4-2-16(25)10-22(18)31(35)36/h1-10,13-14,19-20H,11-12H2.
What are the key properties of 2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one?
2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one has a molecular weight of 496.43 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-fluoro-2-nitrophenyl)-1,5-di(imidazol-1-yl)pentan-3-one is sourced from PubChem (CID 174716691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).