(4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate

C21H20N2O3 — CID 167315974

IUPAC(4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
SMILESN#C/C(=C\c1ccc(O)cc1)C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H20N2O3/c22-15-17(14-16-6-8-19(24)9-7-16)20(25)26-21(10-12-23-13-11-21)18-4-2-1-3-5-18/h1-9,14,23-24H,10-13H2/b17-14+
InChIKeyFZCWRQCGEFSYER-SAPNQHFASA-N
MW348.40 g/mol
LogP3.12
Rot. Bonds4

About (4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate

(4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 167315974) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID167315974
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
SMILESN#C/C(=C\c1ccc(O)cc1)C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H20N2O3/c22-15-17(14-16-6-8-19(24)9-7-16)20(25)26-21(10-12-23-13-11-21)18-4-2-1-3-5-18/h1-9,14,23-24H,10-13H2/b17-14+
InChIKeyFZCWRQCGEFSYER-SAPNQHFASA-N
XLogP3.12
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of (4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate (CID 167315974) is (4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate is N#C/C(=C\c1ccc(O)cc1)C(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is FZCWRQCGEFSYER-SAPNQHFASA-N. The full InChI is InChI=1S/C21H20N2O3/c22-15-17(14-16-6-8-19(24)9-7-16)20(25)26-21(10-12-23-13-11-21)18-4-2-1-3-5-18/h1-9,14,23-24H,10-13H2/b17-14+.
What are the key properties of (4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
(4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 167315974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).