ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene

C23H21FN2O7 — CID 159201025

IUPACethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
SMILESCCOC(=O)CCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C17H17NO5.C6H4FNO2/c1-2-22-17(19)12-5-13-3-8-15(9-4-13)23-16-10-6-14(7-11-16)18(20)21;7-5-1-3-6(4-2-5)8(9)10/h3-4,6-11H,2,5,12H2,1H3;1-4H
InChIKeyKPHGIPBJXINCCC-UHFFFAOYSA-N
MW456.43 g/mol
LogP5.62
Rot. Bonds8

About ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene

ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene (PubChem CID 159201025) has the molecular formula C23H21FN2O7 and a molecular weight of 456.43 g/mol. Its IUPAC name is ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene.

Molecular Properties

Compound Nameethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
PubChem CID159201025
Molecular FormulaC23H21FN2O7
Molecular Weight456.43 g/mol
Exact Mass456.13
IUPAC Nameethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
SMILESCCOC(=O)CCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C17H17NO5.C6H4FNO2/c1-2-22-17(19)12-5-13-3-8-15(9-4-13)23-16-10-6-14(7-11-16)18(20)21;7-5-1-3-6(4-2-5)8(9)10/h3-4,6-11H,2,5,12H2,1H3;1-4H
InChIKeyKPHGIPBJXINCCC-UHFFFAOYSA-N
XLogP5.62
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.43
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate
CID 139720628
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355
ethyl 3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 10829517
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate
CID 70985146
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate
CID 23136301
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene?
The IUPAC name of ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene (CID 159201025) is ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene.
What is the SMILES notation for ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene?
The canonical SMILES for ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene is CCOC(=O)CCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene?
The InChIKey is KPHGIPBJXINCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5.C6H4FNO2/c1-2-22-17(19)12-5-13-3-8-15(9-4-13)23-16-10-6-14(7-11-16)18(20)21;7-5-1-3-6(4-2-5)8(9)10/h3-4,6-11H,2,5,12H2,1H3;1-4H.
What are the key properties of ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene?
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene has a molecular weight of 456.43 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene is sourced from PubChem (CID 159201025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).