methyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate

C20H15F2N3O4 — CID 11625453

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNc2ccc([N+](=O)[O-])cn2)c(F)c1
InChIInChI=1S/C20H15F2N3O4/c1-29-20(26)19-15(3-2-4-16(19)21)12-5-6-13(17(22)9-12)10-23-18-8-7-14(11-24-18)25(27)28/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyNCIAHJGUAMPGGW-UHFFFAOYSA-N
MW399.35 g/mol
LogP4.33
Rot. Bonds6

About methyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate (PubChem CID 11625453) has the molecular formula C20H15F2N3O4 and a molecular weight of 399.35 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate
PubChem CID11625453
Molecular FormulaC20H15F2N3O4
Molecular Weight399.35 g/mol
Exact Mass399.10
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNc2ccc([N+](=O)[O-])cn2)c(F)c1
InChIInChI=1S/C20H15F2N3O4/c1-29-20(26)19-15(3-2-4-16(19)21)12-5-6-13(17(22)9-12)10-23-18-8-7-14(11-24-18)25(27)28/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyNCIAHJGUAMPGGW-UHFFFAOYSA-N
XLogP4.33
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate (CID 11625453) is methyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc([N+](=O)[O-])cn2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate?
The InChIKey is NCIAHJGUAMPGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O4/c1-29-20(26)19-15(3-2-4-16(19)21)12-5-6-13(17(22)9-12)10-23-18-8-7-14(11-24-18)25(27)28/h2-9,11H,10H2,1H3,(H,23,24).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate has a molecular weight of 399.35 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11625453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).