(3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one

C21H20ClNO2 — CID 10981096

IUPAC(3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)C(N2CCCCC2)Oc2ccccc21
InChIInChI=1S/C21H20ClNO2/c22-16-10-8-15(9-11-16)14-18-20(24)17-6-2-3-7-19(17)25-21(18)23-12-4-1-5-13-23/h2-3,6-11,14,21H,1,4-5,12-13H2/b18-14-
InChIKeyRDGJEANIVAHQRA-JXAWBTAJSA-N
MW353.85 g/mol
LogP4.81
Rot. Bonds2

About (3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one

(3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one (PubChem CID 10981096) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is (3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one
PubChem CID10981096
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name(3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)C(N2CCCCC2)Oc2ccccc21
InChIInChI=1S/C21H20ClNO2/c22-16-10-8-15(9-11-16)14-18-20(24)17-6-2-3-7-19(17)25-21(18)23-12-4-1-5-13-23/h2-3,6-11,14,21H,1,4-5,12-13H2/b18-14-
InChIKeyRDGJEANIVAHQRA-JXAWBTAJSA-N
XLogP4.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one?
The IUPAC name of (3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one (CID 10981096) is (3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one.
What is the SMILES notation for (3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one?
The canonical SMILES for (3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one is O=C1/C(=C/c2ccc(Cl)cc2)C(N2CCCCC2)Oc2ccccc21.
What is the InChIKey of (3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one?
The InChIKey is RDGJEANIVAHQRA-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H20ClNO2/c22-16-10-8-15(9-11-16)14-18-20(24)17-6-2-3-7-19(17)25-21(18)23-12-4-1-5-13-23/h2-3,6-11,14,21H,1,4-5,12-13H2/b18-14-.
What are the key properties of (3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one?
(3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one has a molecular weight of 353.85 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chlorophenyl)methylidene]-2-piperidin-1-ylchromen-4-one is sourced from PubChem (CID 10981096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).