[1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C28H28N2O4 — CID 167993397

IUPAC[1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OC(CN1CCC(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C28H28N2O4/c31-28(16-13-22-11-14-26(15-12-22)30(32)33)34-27(25-9-5-2-6-10-25)21-29-19-17-24(18-20-29)23-7-3-1-4-8-23/h1-16,24,27H,17-21H2/b16-13+
InChIKeyNLEGPHZVRVDPLP-DTQAZKPQSA-N
MW456.54 g/mol
LogP5.77
Rot. Bonds8

About [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 167993397) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID167993397
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name[1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OC(CN1CCC(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C28H28N2O4/c31-28(16-13-22-11-14-26(15-12-22)30(32)33)34-27(25-9-5-2-6-10-25)21-29-19-17-24(18-20-29)23-7-3-1-4-8-23/h1-16,24,27H,17-21H2/b16-13+
InChIKeyNLEGPHZVRVDPLP-DTQAZKPQSA-N
XLogP5.77
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 167993397) is [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OC(CN1CCC(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is NLEGPHZVRVDPLP-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H28N2O4/c31-28(16-13-22-11-14-26(15-12-22)30(32)33)34-27(25-9-5-2-6-10-25)21-29-19-17-24(18-20-29)23-7-3-1-4-8-23/h1-16,24,27H,17-21H2/b16-13+.
What are the key properties of [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 456.54 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-2-(4-phenylpiperidin-1-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 167993397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).