(E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide

C29H23ClN2O3 — CID 12046753

IUPAC(E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide
SMILESO=C(/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)Nc1ccc(Cl)cc1
InChIInChI=1S/C29H23ClN2O3/c30-25-11-13-26(14-12-25)31-27(33)15-16-28(34)32-19-23(17-21-7-3-1-4-8-21)29(35)24(20-32)18-22-9-5-2-6-10-22/h1-18H,19-20H2,(H,31,33)/b16-15+,23-17+,24-18+
InChIKeyYWPITMFVDLOJPD-PVZJMEAYSA-N
MW482.97 g/mol
LogP5.41
Rot. Bonds5

About (E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide

(E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide (PubChem CID 12046753) has the molecular formula C29H23ClN2O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is (E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide
PubChem CID12046753
Molecular FormulaC29H23ClN2O3
Molecular Weight482.97 g/mol
Exact Mass482.14
IUPAC Name(E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide
SMILESO=C(/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)Nc1ccc(Cl)cc1
InChIInChI=1S/C29H23ClN2O3/c30-25-11-13-26(14-12-25)31-27(33)15-16-28(34)32-19-23(17-21-7-3-1-4-8-21)29(35)24(20-32)18-22-9-5-2-6-10-22/h1-18H,19-20H2,(H,31,33)/b16-15+,23-17+,24-18+
InChIKeyYWPITMFVDLOJPD-PVZJMEAYSA-N
XLogP5.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide?
The IUPAC name of (E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide (CID 12046753) is (E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide is O=C(/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)Nc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide?
The InChIKey is YWPITMFVDLOJPD-PVZJMEAYSA-N. The full InChI is InChI=1S/C29H23ClN2O3/c30-25-11-13-26(14-12-25)31-27(33)15-16-28(34)32-19-23(17-21-7-3-1-4-8-21)29(35)24(20-32)18-22-9-5-2-6-10-22/h1-18H,19-20H2,(H,31,33)/b16-15+,23-17+,24-18+.
What are the key properties of (E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide?
(E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide has a molecular weight of 482.97 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide is sourced from PubChem (CID 12046753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).