(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate

C25H24N2O5 — CID 56679834

IUPAC(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C25H24N2O5/c28-25(32-23-11-9-21(10-12-23)27(29)30)26-15-13-19(14-16-26)17-20-5-4-8-24(18-20)31-22-6-2-1-3-7-22/h1-12,18-19H,13-17H2
InChIKeyXWZRPSUOPDVIFG-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.84
Rot. Bonds6

About (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate

(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate (PubChem CID 56679834) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate
PubChem CID56679834
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C25H24N2O5/c28-25(32-23-11-9-21(10-12-23)27(29)30)26-15-13-19(14-16-26)17-20-5-4-8-24(18-20)31-22-6-2-1-3-7-22/h1-12,18-19H,13-17H2
InChIKeyXWZRPSUOPDVIFG-UHFFFAOYSA-N
XLogP5.84
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate (CID 56679834) is (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(Cc2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is XWZRPSUOPDVIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c28-25(32-23-11-9-21(10-12-23)27(29)30)26-15-13-19(14-16-26)17-20-5-4-8-24(18-20)31-22-6-2-1-3-7-22/h1-12,18-19H,13-17H2.
What are the key properties of (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate?
(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 56679834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).