(E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

C26H30N4O5 — CID 6116328

IUPAC(E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)N1CCC(c2nccn2CCCCOCc2ccccc2)CC1
InChIInChI=1S/C26H30N4O5/c31-24(10-8-23-9-11-25(35-23)30(32)33)28-16-12-22(13-17-28)26-27-14-18-29(26)15-4-5-19-34-20-21-6-2-1-3-7-21/h1-3,6-11,14,18,22H,4-5,12-13,15-17,19-20H2/b10-8+
InChIKeyZCFAWABGCQRKAO-CSKARUKUSA-N
MW478.55 g/mol
LogP4.80
Rot. Bonds11

About (E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 6116328) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is (E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID6116328
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name(E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)N1CCC(c2nccn2CCCCOCc2ccccc2)CC1
InChIInChI=1S/C26H30N4O5/c31-24(10-8-23-9-11-25(35-23)30(32)33)28-16-12-22(13-17-28)26-27-14-18-29(26)15-4-5-19-34-20-21-6-2-1-3-7-21/h1-3,6-11,14,18,22H,4-5,12-13,15-17,19-20H2/b10-8+
InChIKeyZCFAWABGCQRKAO-CSKARUKUSA-N
XLogP4.80
TPSA103.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione
CID 3499182
3-(5-nitrofuran-2-yl)-1-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3812562
3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3252029
3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 5006046
(5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3540469
(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 70591698
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 6177910
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 19331506
4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 91772094
(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 10905118
methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084195

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 6116328) is (E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])o1)N1CCC(c2nccn2CCCCOCc2ccccc2)CC1.
What is the InChIKey of (E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZCFAWABGCQRKAO-CSKARUKUSA-N. The full InChI is InChI=1S/C26H30N4O5/c31-24(10-8-23-9-11-25(35-23)30(32)33)28-16-12-22(13-17-28)26-27-14-18-29(26)15-4-5-19-34-20-21-6-2-1-3-7-21/h1-3,6-11,14,18,22H,4-5,12-13,15-17,19-20H2/b10-8+.
What are the key properties of (E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 478.55 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 6116328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).