bis(4-fluoro-2-nitrophenyl) pentanedioate

C17H12F2N2O8 — CID 4080106

IUPACbis(4-fluoro-2-nitrophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc(F)cc1[N+](=O)[O-])Oc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12F2N2O8/c18-10-4-6-14(12(8-10)20(24)25)28-16(22)2-1-3-17(23)29-15-7-5-11(19)9-13(15)21(26)27/h4-9H,1-3H2
InChIKeyFJMHRXKWXFMIQE-UHFFFAOYSA-N
MW410.29 g/mol
LogP3.46
Rot. Bonds8

About bis(4-fluoro-2-nitrophenyl) pentanedioate

bis(4-fluoro-2-nitrophenyl) pentanedioate (PubChem CID 4080106) has the molecular formula C17H12F2N2O8 and a molecular weight of 410.29 g/mol. Its IUPAC name is bis(4-fluoro-2-nitrophenyl) pentanedioate.

Molecular Properties

Compound Namebis(4-fluoro-2-nitrophenyl) pentanedioate
PubChem CID4080106
Molecular FormulaC17H12F2N2O8
Molecular Weight410.29 g/mol
Exact Mass410.06
IUPAC Namebis(4-fluoro-2-nitrophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc(F)cc1[N+](=O)[O-])Oc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12F2N2O8/c18-10-4-6-14(12(8-10)20(24)25)28-16(22)2-1-3-17(23)29-15-7-5-11(19)9-13(15)21(26)27/h4-9H,1-3H2
InChIKeyFJMHRXKWXFMIQE-UHFFFAOYSA-N
XLogP3.46
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.46
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4-dinitrophenyl) pentanoate
CID 71404931
5-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62369027
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
(4-fluoro-2-nitrophenyl) N-tert-butylcarbamate
CID 174510281
1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
CID 91712671
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one
CID 70620551
1-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62368535
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527
5-(4-fluoro-2-nitrophenoxy)pentanehydrazide
CID 63568590
hydrazinyl 3-(4-fluoro-2-nitrophenoxy)propanoate
CID 66339484

Frequently Asked Questions

What is the IUPAC name of bis(4-fluoro-2-nitrophenyl) pentanedioate?
The IUPAC name of bis(4-fluoro-2-nitrophenyl) pentanedioate (CID 4080106) is bis(4-fluoro-2-nitrophenyl) pentanedioate.
What is the SMILES notation for bis(4-fluoro-2-nitrophenyl) pentanedioate?
The canonical SMILES for bis(4-fluoro-2-nitrophenyl) pentanedioate is O=C(CCCC(=O)Oc1ccc(F)cc1[N+](=O)[O-])Oc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of bis(4-fluoro-2-nitrophenyl) pentanedioate?
The InChIKey is FJMHRXKWXFMIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O8/c18-10-4-6-14(12(8-10)20(24)25)28-16(22)2-1-3-17(23)29-15-7-5-11(19)9-13(15)21(26)27/h4-9H,1-3H2.
What are the key properties of bis(4-fluoro-2-nitrophenyl) pentanedioate?
bis(4-fluoro-2-nitrophenyl) pentanedioate has a molecular weight of 410.29 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluoro-2-nitrophenyl) pentanedioate is sourced from PubChem (CID 4080106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).