1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene

C15H14FNO4 — CID 112828309

IUPAC1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene
SMILESCc1cccc(OCCOc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H14FNO4/c1-11-3-2-4-14(15(11)17(18)19)21-10-9-20-13-7-5-12(16)6-8-13/h2-8H,9-10H2,1H3
InChIKeyMCHFSELLNDSBBT-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.50
Rot. Bonds6

About 1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene

1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene (PubChem CID 112828309) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene
PubChem CID112828309
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Name1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene
SMILESCc1cccc(OCCOc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H14FNO4/c1-11-3-2-4-14(15(11)17(18)19)21-10-9-20-13-7-5-12(16)6-8-13/h2-8H,9-10H2,1H3
InChIKeyMCHFSELLNDSBBT-UHFFFAOYSA-N
XLogP3.50
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 84590418
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol
CID 61075343
1-fluoro-4-[2-(2-methylphenoxy)ethoxy]benzene
CID 59416560
4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile
CID 54524134
1-fluoro-3-(2-methoxyethoxy)-2-nitrobenzene
CID 53255561
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene
CID 66222116
4-(3-methyl-2-nitrophenoxy)butanimidamide
CID 54915665

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene?
The IUPAC name of 1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene (CID 112828309) is 1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene?
The canonical SMILES for 1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene is Cc1cccc(OCCOc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene?
The InChIKey is MCHFSELLNDSBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4/c1-11-3-2-4-14(15(11)17(18)19)21-10-9-20-13-7-5-12(16)6-8-13/h2-8H,9-10H2,1H3.
What are the key properties of 1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene?
1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene has a molecular weight of 291.28 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene is sourced from PubChem (CID 112828309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).