4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate

C13H13FN2O8 — CID 86629740

IUPAC4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate
SMILESCCOC(=O)CC(C(=O)OC)c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13FN2O8/c1-3-24-11(17)6-8(13(18)23-2)12-9(15(19)20)4-7(14)5-10(12)16(21)22/h4-5,8H,3,6H2,1-2H3
InChIKeyBDOZMSBGVLKCGE-UHFFFAOYSA-N
MW344.25 g/mol
LogP1.85
Rot. Bonds7

About 4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate

4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate (PubChem CID 86629740) has the molecular formula C13H13FN2O8 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate
PubChem CID86629740
Molecular FormulaC13H13FN2O8
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC Name4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate
SMILESCCOC(=O)CC(C(=O)OC)c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13FN2O8/c1-3-24-11(17)6-8(13(18)23-2)12-9(15(19)20)4-7(14)5-10(12)16(21)22/h4-5,8H,3,6H2,1-2H3
InChIKeyBDOZMSBGVLKCGE-UHFFFAOYSA-N
XLogP1.85
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170796810
methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171255458
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999
methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864724
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051
ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate
CID 75492676
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate
CID 171258844
methyl 4-fluoro-2-methyl-6-nitrobenzoate
CID 134647711
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate (CID 86629740) is 4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate is CCOC(=O)CC(C(=O)OC)c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate?
The InChIKey is BDOZMSBGVLKCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O8/c1-3-24-11(17)6-8(13(18)23-2)12-9(15(19)20)4-7(14)5-10(12)16(21)22/h4-5,8H,3,6H2,1-2H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate?
4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate has a molecular weight of 344.25 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 2-(4-fluoro-2,6-dinitrophenyl)butanedioate is sourced from PubChem (CID 86629740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).