1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate

C13H14FNO6 — CID 91702423

IUPAC1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
SMILESCCOC(=O)CCC(=O)OCc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H14FNO6/c1-2-20-12(16)5-6-13(17)21-8-9-7-10(15(18)19)3-4-11(9)14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyVNUDLHCCOSVCDW-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.12
Rot. Bonds7

About 1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate

1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate (PubChem CID 91702423) has the molecular formula C13H14FNO6 and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
PubChem CID91702423
Molecular FormulaC13H14FNO6
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
SMILESCCOC(=O)CCC(=O)OCc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H14FNO6/c1-2-20-12(16)5-6-13(17)21-8-9-7-10(15(18)19)3-4-11(9)14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyVNUDLHCCOSVCDW-UHFFFAOYSA-N
XLogP2.12
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.12
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'}

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Related Compounds

1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301
1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702626
4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
CID 91702628
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
CID 64576557
(2-fluoro-5-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91721513
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 37135950
ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 4639316
(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 86673337

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate (CID 91702423) is 1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate is CCOC(=O)CCC(=O)OCc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate?
The InChIKey is VNUDLHCCOSVCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO6/c1-2-20-12(16)5-6-13(17)21-8-9-7-10(15(18)19)3-4-11(9)14/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate?
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate has a molecular weight of 299.25 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate is sourced from PubChem (CID 91702423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).