1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene

C15H14FNO5 — CID 166073757

IUPAC1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1COc1cccc(F)c1
InChIInChI=1S/C15H14FNO5/c1-20-14-8-15(21-2)13(17(18)19)6-10(14)9-22-12-5-3-4-11(16)7-12/h3-8H,9H2,1-2H3
InChIKeyXWLQCQNOKUABLH-UHFFFAOYSA-N
MW307.28 g/mol
LogP3.33
Rot. Bonds6

About 1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene

1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene (PubChem CID 166073757) has the molecular formula C15H14FNO5 and a molecular weight of 307.28 g/mol. Its IUPAC name is 1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene.

Molecular Properties

Compound Name1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene
PubChem CID166073757
Molecular FormulaC15H14FNO5
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1COc1cccc(F)c1
InChIInChI=1S/C15H14FNO5/c1-20-14-8-15(21-2)13(17(18)19)6-10(14)9-22-12-5-3-4-11(16)7-12/h3-8H,9H2,1-2H3
InChIKeyXWLQCQNOKUABLH-UHFFFAOYSA-N
XLogP3.33
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene?
The IUPAC name of 1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene (CID 166073757) is 1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene.
What is the SMILES notation for 1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene?
The canonical SMILES for 1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene is COc1cc(OC)c([N+](=O)[O-])cc1COc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene?
The InChIKey is XWLQCQNOKUABLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO5/c1-20-14-8-15(21-2)13(17(18)19)6-10(14)9-22-12-5-3-4-11(16)7-12/h3-8H,9H2,1-2H3.
What are the key properties of 1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene?
1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene has a molecular weight of 307.28 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenoxy)methyl]-2,4-dimethoxy-5-nitrobenzene is sourced from PubChem (CID 166073757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).