(2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate

C21H21NO4 — CID 53236048

IUPAC(2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate
SMILESC=C=C(CCCC)C(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H21NO4/c1-3-5-9-16(4-2)20(17-10-7-6-8-11-17)26-21(23)18-12-14-19(15-13-18)22(24)25/h6-8,10-15,20H,2-3,5,9H2,1H3
InChIKeyFJLCCQZEESEZMK-UHFFFAOYSA-N
MW351.40 g/mol
LogP5.39
Rot. Bonds8

About (2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate

(2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate (PubChem CID 53236048) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate
PubChem CID53236048
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate
SMILESC=C=C(CCCC)C(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H21NO4/c1-3-5-9-16(4-2)20(17-10-7-6-8-11-17)26-21(23)18-12-14-19(15-13-18)22(24)25/h6-8,10-15,20H,2-3,5,9H2,1H3
InChIKeyFJLCCQZEESEZMK-UHFFFAOYSA-N
XLogP5.39
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.40
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126190529
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(propanoylamino)benzoate
CID 126185035
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
CID 10717064
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
CID 138971441
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
[(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate
CID 44726304
[(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate
CID 7212844
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560

Frequently Asked Questions

What is the IUPAC name of (2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate?
The IUPAC name of (2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate (CID 53236048) is (2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate.
What is the SMILES notation for (2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate?
The canonical SMILES for (2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate is C=C=C(CCCC)C(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate?
The InChIKey is FJLCCQZEESEZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-5-9-16(4-2)20(17-10-7-6-8-11-17)26-21(23)18-12-14-19(15-13-18)22(24)25/h6-8,10-15,20H,2-3,5,9H2,1H3.
What are the key properties of (2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate?
(2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate has a molecular weight of 351.40 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate is sourced from PubChem (CID 53236048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).