[4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate

C20H14FN3O6 — CID 174563475

IUPAC[4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate
SMILESCc1cnc(F)c(-c2c([N+](=O)[O-])cc(COC(=O)c3ccccc3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H14FN3O6/c1-12-7-15(19(21)22-10-12)18-16(23(26)27)8-13(9-17(18)24(28)29)11-30-20(25)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyXRYQMOXCNFRJCK-UHFFFAOYSA-N
MW411.35 g/mol
LogP4.37
Rot. Bonds6

About [4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate

[4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate (PubChem CID 174563475) has the molecular formula C20H14FN3O6 and a molecular weight of 411.35 g/mol. Its IUPAC name is [4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate.

Molecular Properties

Compound Name[4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate
PubChem CID174563475
Molecular FormulaC20H14FN3O6
Molecular Weight411.35 g/mol
Exact Mass411.09
IUPAC Name[4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate
SMILESCc1cnc(F)c(-c2c([N+](=O)[O-])cc(COC(=O)c3ccccc3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H14FN3O6/c1-12-7-15(19(21)22-10-12)18-16(23(26)27)8-13(9-17(18)24(28)29)11-30-20(25)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyXRYQMOXCNFRJCK-UHFFFAOYSA-N
XLogP4.37
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 [4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate?
The IUPAC name of [4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate (CID 174563475) is [4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate.
What is the SMILES notation for [4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate?
The canonical SMILES for [4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate is Cc1cnc(F)c(-c2c([N+](=O)[O-])cc(COC(=O)c3ccccc3)cc2[N+](=O)[O-])c1.
What is the InChIKey of [4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate?
The InChIKey is XRYQMOXCNFRJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O6/c1-12-7-15(19(21)22-10-12)18-16(23(26)27)8-13(9-17(18)24(28)29)11-30-20(25)14-5-3-2-4-6-14/h2-10H,11H2,1H3.
What are the key properties of [4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate?
[4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate has a molecular weight of 411.35 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrophenyl]methyl benzoate is sourced from PubChem (CID 174563475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).