4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol

C26H30Cl2N4O5 — CID 70873521

IUPAC4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol
SMILESCC(O)CC(Oc1ccc(N2CCC(COCc3ccc(Cl)cc3)CC2)cc1)n1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C26H30Cl2N4O5/c1-18(33)14-25(31-15-24(32(34)35)29-26(31)28)37-23-8-6-22(7-9-23)30-12-10-20(11-13-30)17-36-16-19-2-4-21(27)5-3-19/h2-9,15,18,20,25,33H,10-14,16-17H2,1H3
InChIKeyRAAYNODWPXGNNA-UHFFFAOYSA-N
MW549.46 g/mol
LogP5.88
Rot. Bonds11

About 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol

4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol (PubChem CID 70873521) has the molecular formula C26H30Cl2N4O5 and a molecular weight of 549.46 g/mol. Its IUPAC name is 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol
PubChem CID70873521
Molecular FormulaC26H30Cl2N4O5
Molecular Weight549.46 g/mol
Exact Mass548.16
IUPAC Name4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol
SMILESCC(O)CC(Oc1ccc(N2CCC(COCc3ccc(Cl)cc3)CC2)cc1)n1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C26H30Cl2N4O5/c1-18(33)14-25(31-15-24(32(34)35)29-26(31)28)37-23-8-6-22(7-9-23)30-12-10-20(11-13-30)17-36-16-19-2-4-21(27)5-3-19/h2-9,15,18,20,25,33H,10-14,16-17H2,1H3
InChIKeyRAAYNODWPXGNNA-UHFFFAOYSA-N
XLogP5.88
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.46
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol
CID 70874646
4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol
CID 123316604
(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]methyl]piperidin-1-yl]phenoxy]butan-2-ol
CID 70874449
4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]butan-2-ol
CID 70874468
(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol
CID 70874841
N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine
CID 67274245
4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol
CID 70874641
2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 77141508
2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 66887503
(2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 5278907
[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate
CID 69482297
2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526630

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol?
The IUPAC name of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol (CID 70873521) is 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol.
What is the SMILES notation for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol?
The canonical SMILES for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol is CC(O)CC(Oc1ccc(N2CCC(COCc3ccc(Cl)cc3)CC2)cc1)n1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol?
The InChIKey is RAAYNODWPXGNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O5/c1-18(33)14-25(31-15-24(32(34)35)29-26(31)28)37-23-8-6-22(7-9-23)30-12-10-20(11-13-30)17-36-16-19-2-4-21(27)5-3-19/h2-9,15,18,20,25,33H,10-14,16-17H2,1H3.
What are the key properties of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol?
4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol has a molecular weight of 549.46 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 70873521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).