(4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate

C18H18N2O5 — CID 167314736

IUPAC(4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C18H18N2O5/c21-16-12-13(6-7-15(16)20(23)24)17(22)25-18(8-10-19-11-9-18)14-4-2-1-3-5-14/h1-7,12,19,21H,8-11H2
InChIKeyOTQKICGOZHLVKH-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.74
Rot. Bonds4

About (4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate

(4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate (PubChem CID 167314736) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate
PubChem CID167314736
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate
SMILESO=C(OC1(c2ccccc2)CCNCC1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C18H18N2O5/c21-16-12-13(6-7-15(16)20(23)24)17(22)25-18(8-10-19-11-9-18)14-4-2-1-3-5-14/h1-7,12,19,21H,8-11H2
InChIKeyOTQKICGOZHLVKH-UHFFFAOYSA-N
XLogP2.74
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-phenylpiperidin-4-yl) 4-bromobenzoate
CID 167315681
(4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate
CID 167315632
(4-phenylpiperidin-4-yl) 3-cyanobenzoate
CID 170255790
(4-phenylpiperidin-4-yl) 4-propylbenzoate
CID 167316093
(4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate
CID 167316403
(4-phenylpiperidin-4-yl) 2-hydroxynaphthalene-1-carboxylate
CID 167314999
(4-phenylpiperidin-4-yl) 2-aminobenzoate
CID 167315238
(4-phenylpiperidin-4-yl) 2-(4-nitrophenoxy)acetate
CID 167316087
(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate
CID 167315352
(4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate
CID 167316206
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate (CID 167314736) is (4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate is O=C(OC1(c2ccccc2)CCNCC1)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate?
The InChIKey is OTQKICGOZHLVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-16-12-13(6-7-15(16)20(23)24)17(22)25-18(8-10-19-11-9-18)14-4-2-1-3-5-14/h1-7,12,19,21H,8-11H2.
What are the key properties of (4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate?
(4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate has a molecular weight of 342.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate is sourced from PubChem (CID 167314736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).