ethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene

C19H22FNO3 — CID 70420834

IUPACethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene
SMILESC=CC(F)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.CCOCC
InChIInChI=1S/C15H12FNO2.C4H10O/c1-2-15(16)13-5-3-11(4-6-13)12-7-9-14(10-8-12)17(18)19;1-3-5-4-2/h2-10,15H,1H2;3-4H2,1-2H3
InChIKeyDPXHAGOSYXVQED-UHFFFAOYSA-N
MW331.39 g/mol
LogP5.50
Rot. Bonds6

About ethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene

ethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene (PubChem CID 70420834) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is ethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene.

Molecular Properties

Compound Nameethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene
PubChem CID70420834
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Nameethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene
SMILESC=CC(F)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.CCOCC
InChIInChI=1S/C15H12FNO2.C4H10O/c1-2-15(16)13-5-3-11(4-6-13)12-7-9-14(10-8-12)17(18)19;1-3-5-4-2/h2-10,15H,1H2;3-4H2,1-2H3
InChIKeyDPXHAGOSYXVQED-UHFFFAOYSA-N
XLogP5.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.39
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
(1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine
CID 102374995
(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol
CID 135038738
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
1-hex-1-en-3-yloxy-4-nitrobenzene
CID 58105900
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1-(4-nitrophenyl)but-3-en-1-amine
CID 10821570
1-(1-methylselanylbut-3-enyl)-4-nitrobenzene
CID 15635519
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119
1-[1-(4-methoxyphenoxy)prop-2-enyl]-4-nitrobenzene
CID 132506412

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene?
The IUPAC name of ethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene (CID 70420834) is ethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene.
What is the SMILES notation for ethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene?
The canonical SMILES for ethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene is C=CC(F)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.CCOCC.
What is the InChIKey of ethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene?
The InChIKey is DPXHAGOSYXVQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2.C4H10O/c1-2-15(16)13-5-3-11(4-6-13)12-7-9-14(10-8-12)17(18)19;1-3-5-4-2/h2-10,15H,1H2;3-4H2,1-2H3.
What are the key properties of ethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene?
ethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene has a molecular weight of 331.39 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;1-(1-fluoroprop-2-enyl)-4-(4-nitrophenyl)benzene is sourced from PubChem (CID 70420834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).