diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate

C14H13F2NO6 — CID 57015316

IUPACdiethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc(F)c(F)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C14H13F2NO6/c1-3-22-13(18)9(14(19)23-4-2)5-8-6-10(15)11(16)7-12(8)17(20)21/h5-7H,3-4H2,1-2H3
InChIKeyPFOZALCTNQPCQK-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.38
Rot. Bonds6

About diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate

diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate (PubChem CID 57015316) has the molecular formula C14H13F2NO6 and a molecular weight of 329.26 g/mol. Its IUPAC name is diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
PubChem CID57015316
Molecular FormulaC14H13F2NO6
Molecular Weight329.26 g/mol
Exact Mass329.07
IUPAC Namediethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc(F)c(F)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C14H13F2NO6/c1-3-22-13(18)9(14(19)23-4-2)5-8-6-10(15)11(16)7-12(8)17(20)21/h5-7H,3-4H2,1-2H3
InChIKeyPFOZALCTNQPCQK-UHFFFAOYSA-N
XLogP2.38
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate
CID 159738810
ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 175399041
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
diethyl 2-[(2-bromo-4-nitrophenyl)methylidene]propanedioate
CID 151101230
ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate
CID 121002140
4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
CID 175241090
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
diethyl 2-[(2-bromo-6-nitrophenyl)methylidene]propanedioate
CID 167510740
ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
CID 5475329
potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate
CID 45048612

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate (CID 57015316) is diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate is CCOC(=O)C(=Cc1cc(F)c(F)cc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate?
The InChIKey is PFOZALCTNQPCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO6/c1-3-22-13(18)9(14(19)23-4-2)5-8-6-10(15)11(16)7-12(8)17(20)21/h5-7H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate?
diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate has a molecular weight of 329.26 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate is sourced from PubChem (CID 57015316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).