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

C14H16FNO6 — CID 91718301

IUPAC1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
SMILESCCOC(=O)CCCC(=O)OCc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H16FNO6/c1-2-21-13(17)4-3-5-14(18)22-9-10-8-11(16(19)20)6-7-12(10)15/h6-8H,2-5,9H2,1H3
InChIKeyPMUFMMRQYNXOFB-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.51
Rot. Bonds8

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

1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate (PubChem CID 91718301) has the molecular formula C14H16FNO6 and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
PubChem CID91718301
Molecular FormulaC14H16FNO6
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
SMILESCCOC(=O)CCCC(=O)OCc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H16FNO6/c1-2-21-13(17)4-3-5-14(18)22-9-10-8-11(16(19)20)6-7-12(10)15/h6-8H,2-5,9H2,1H3
InChIKeyPMUFMMRQYNXOFB-UHFFFAOYSA-N
XLogP2.51
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.51
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 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
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
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 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
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
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate
CID 91718095

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate (CID 91718301) is 1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate is CCOC(=O)CCCC(=O)OCc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate?
The InChIKey is PMUFMMRQYNXOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO6/c1-2-21-13(17)4-3-5-14(18)22-9-10-8-11(16(19)20)6-7-12(10)15/h6-8H,2-5,9H2,1H3.
What are the key properties of 1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate?
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate has a molecular weight of 313.28 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate is sourced from PubChem (CID 91718301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).