(4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate

C25H22N2O4 — CID 45104438

IUPAC(4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H22N2O4/c28-25(31-23-13-11-22(12-14-23)27(29)30)26-17-15-21(16-18-26)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-18H2
InChIKeyPSCYVLDWGJFURN-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.69
Rot. Bonds4

About (4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate

(4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate (PubChem CID 45104438) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate
PubChem CID45104438
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H22N2O4/c28-25(31-23-13-11-22(12-14-23)27(29)30)26-17-15-21(16-18-26)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-18H2
InChIKeyPSCYVLDWGJFURN-UHFFFAOYSA-N
XLogP5.69
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzhydrylidenepiperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate (CID 45104438) is (4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate?
The InChIKey is PSCYVLDWGJFURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-25(31-23-13-11-22(12-14-23)27(29)30)26-17-15-21(16-18-26)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-18H2.
What are the key properties of (4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate?
(4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-benzhydrylidenepiperidine-1-carboxylate is sourced from PubChem (CID 45104438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).