6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate

C28H34N2O5 — CID 19994001

IUPAC6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOC1CCN(c2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C28H34N2O5/c1-2-28(31)35-22-6-4-3-5-21-34-27-17-19-29(20-18-27)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)30(32)33/h2,7-16,27H,1,3-6,17-22H2/b8-7+
InChIKeyHFGYYLIZLYXWPD-BQYQJAHWSA-N
MW478.59 g/mol
LogP6.04
Rot. Bonds13

About 6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate

6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate (PubChem CID 19994001) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate.

Molecular Properties

Compound Name6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate
PubChem CID19994001
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOC1CCN(c2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C28H34N2O5/c1-2-28(31)35-22-6-4-3-5-21-34-27-17-19-29(20-18-27)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)30(32)33/h2,7-16,27H,1,3-6,17-22H2/b8-7+
InChIKeyHFGYYLIZLYXWPD-BQYQJAHWSA-N
XLogP6.04
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465446
N-(3-cyclohexyloxypropyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 41356313
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617
ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol
CID 172576142
8-nitrooxyoctyl prop-2-enoate;hydrochloride
CID 141040606
3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol
CID 71855037
3-(2,4-dinitrophenyl)propyl prop-2-enoate
CID 88710121
N-hydroxy-8-[4-(4-nitrophenyl)piperazin-1-yl]-8-oxooctanamide
CID 10215842

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate?
The IUPAC name of 6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate (CID 19994001) is 6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate.
What is the SMILES notation for 6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate?
The canonical SMILES for 6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate is C=CC(=O)OCCCCCCOC1CCN(c2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of 6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate?
The InChIKey is HFGYYLIZLYXWPD-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-2-28(31)35-22-6-4-3-5-21-34-27-17-19-29(20-18-27)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)30(32)33/h2,7-16,27H,1,3-6,17-22H2/b8-7+.
What are the key properties of 6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate?
6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate has a molecular weight of 478.59 g/mol, XLogP of 6.04, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate is sourced from PubChem (CID 19994001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).