ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate

C13H14FNO5 — CID 114416265

IUPACethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate
SMILESC=C(COc1cc(C)c([N+](=O)[O-])cc1F)C(=O)OCC
InChIInChI=1S/C13H14FNO5/c1-4-19-13(16)9(3)7-20-12-5-8(2)11(15(17)18)6-10(12)14/h5-6H,3-4,7H2,1-2H3
InChIKeyXHHYSMJTDTUHGP-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.54
Rot. Bonds6

About ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate

ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate (PubChem CID 114416265) has the molecular formula C13H14FNO5 and a molecular weight of 283.25 g/mol. Its IUPAC name is ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate
PubChem CID114416265
Molecular FormulaC13H14FNO5
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Nameethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate
SMILESC=C(COc1cc(C)c([N+](=O)[O-])cc1F)C(=O)OCC
InChIInChI=1S/C13H14FNO5/c1-4-19-13(16)9(3)7-20-12-5-8(2)11(15(17)18)6-10(12)14/h5-6H,3-4,7H2,1-2H3
InChIKeyXHHYSMJTDTUHGP-UHFFFAOYSA-N
XLogP2.54
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one
CID 114417284
ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate
CID 65430147
ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 114418194
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
CID 63598668
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
CID 114418329
2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile
CID 114417780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate (CID 114416265) is ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate is C=C(COc1cc(C)c([N+](=O)[O-])cc1F)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate?
The InChIKey is XHHYSMJTDTUHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5/c1-4-19-13(16)9(3)7-20-12-5-8(2)11(15(17)18)6-10(12)14/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate?
ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate has a molecular weight of 283.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate is sourced from PubChem (CID 114416265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).