[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate

C20H15FN2O5 — CID 60615657

IUPAC[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OC(c2cccc(F)c2)c2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15FN2O5/c1-27-18-9-8-14(12-17(18)23(25)26)20(24)28-19(16-7-2-3-10-22-16)13-5-4-6-15(21)11-13/h2-12,19H,1H3
InChIKeyDWNLNSDBWBCJLA-UHFFFAOYSA-N
MW382.35 g/mol
LogP4.08
Rot. Bonds6

About [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate

[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 60615657) has the molecular formula C20H15FN2O5 and a molecular weight of 382.35 g/mol. Its IUPAC name is [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate
PubChem CID60615657
Molecular FormulaC20H15FN2O5
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OC(c2cccc(F)c2)c2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15FN2O5/c1-27-18-9-8-14(12-17(18)23(25)26)20(24)28-19(16-7-2-3-10-22-16)13-5-4-6-15(21)11-13/h2-12,19H,1H3
InChIKeyDWNLNSDBWBCJLA-UHFFFAOYSA-N
XLogP4.08
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
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'}

Analyze [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate (CID 60615657) is [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OC(c2cccc(F)c2)c2ccccn2)cc1[N+](=O)[O-].
What is the InChIKey of [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is DWNLNSDBWBCJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O5/c1-27-18-9-8-14(12-17(18)23(25)26)20(24)28-19(16-7-2-3-10-22-16)13-5-4-6-15(21)11-13/h2-12,19H,1H3.
What are the key properties of [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate?
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 382.35 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 60615657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).