1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one

C26H34N2O4 — CID 10003258

IUPAC1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(N3CCC(CCC)CC3)c2)cc1
InChIInChI=1S/C26H34N2O4/c1-3-5-6-8-26(29)21-9-11-22(12-10-21)32-23-13-14-24(28(30)31)25(19-23)27-17-15-20(7-4-2)16-18-27/h9-14,19-20H,3-8,15-18H2,1-2H3
InChIKeyPZJDKUSWONJXFN-UHFFFAOYSA-N
MW438.57 g/mol
LogP7.17
Rot. Bonds11

About 1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one

1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one (PubChem CID 10003258) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one.

Molecular Properties

Compound Name1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one
PubChem CID10003258
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(N3CCC(CCC)CC3)c2)cc1
InChIInChI=1S/C26H34N2O4/c1-3-5-6-8-26(29)21-9-11-22(12-10-21)32-23-13-14-24(28(30)31)25(19-23)27-17-15-20(7-4-2)16-18-27/h9-14,19-20H,3-8,15-18H2,1-2H3
InChIKeyPZJDKUSWONJXFN-UHFFFAOYSA-N
XLogP7.17
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone
CID 10362590
3-[4-[2-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]-3-oxopropanoic acid
CID 141107685
3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
CID 82768863
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one
CID 10070155
1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid
CID 141094694
4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one
CID 58216406
3-(4-aminopiperidin-1-yl)-N-ethyl-4-nitrobenzamide
CID 82990100
1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62206811
1-(4-cyclopropyloxyphenyl)nonan-1-one
CID 115812846
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one?
The IUPAC name of 1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one (CID 10003258) is 1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one.
What is the SMILES notation for 1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one?
The canonical SMILES for 1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one is CCCCCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(N3CCC(CCC)CC3)c2)cc1.
What is the InChIKey of 1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one?
The InChIKey is PZJDKUSWONJXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-3-5-6-8-26(29)21-9-11-22(12-10-21)32-23-13-14-24(28(30)31)25(19-23)27-17-15-20(7-4-2)16-18-27/h9-14,19-20H,3-8,15-18H2,1-2H3.
What are the key properties of 1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one?
1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one has a molecular weight of 438.57 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one is sourced from PubChem (CID 10003258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).