ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate

C22H26N2O5 — CID 7598135

IUPACethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCCCCCOc1ccc(/C=C/c2ncc([N+](=O)[O-])cc2C(=O)OCC)cc1
InChIInChI=1S/C22H26N2O5/c1-3-5-6-7-14-29-19-11-8-17(9-12-19)10-13-21-20(22(25)28-4-2)15-18(16-23-21)24(26)27/h8-13,15-16H,3-7,14H2,1-2H3/b13-10+
InChIKeyDNENJHORPYBHCQ-JLHYYAGUSA-N
MW398.46 g/mol
LogP5.30
Rot. Bonds11

About ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate

ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate (PubChem CID 7598135) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate
PubChem CID7598135
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nameethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCCCCCOc1ccc(/C=C/c2ncc([N+](=O)[O-])cc2C(=O)OCC)cc1
InChIInChI=1S/C22H26N2O5/c1-3-5-6-7-14-29-19-11-8-17(9-12-19)10-13-21-20(22(25)28-4-2)15-18(16-23-21)24(26)27/h8-13,15-16H,3-7,14H2,1-2H3/b13-10+
InChIKeyDNENJHORPYBHCQ-JLHYYAGUSA-N
XLogP5.30
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598221
ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
CID 4808451
ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9039961
ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9398504
ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47012148
1-nitro-4-octadecoxybenzene
CID 4258205
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736
ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47046208
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617
N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline
CID 177407664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate (CID 7598135) is ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate is CCCCCCOc1ccc(/C=C/c2ncc([N+](=O)[O-])cc2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate?
The InChIKey is DNENJHORPYBHCQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-5-6-7-14-29-19-11-8-17(9-12-19)10-13-21-20(22(25)28-4-2)15-18(16-23-21)24(26)27/h8-13,15-16H,3-7,14H2,1-2H3/b13-10+.
What are the key properties of ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate?
ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 7598135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).