(3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one

C37H31NO3 — CID 10886019

IUPAC(3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(C(=O)N3C/C(=C\c4ccccc4)C(=O)/C(=C/c4ccccc4)C3)cc2)cc1C
InChIInChI=1S/C37H31NO3/c1-26-13-17-32(21-27(26)2)35(39)20-16-28-14-18-31(19-15-28)37(41)38-24-33(22-29-9-5-3-6-10-29)36(40)34(25-38)23-30-11-7-4-8-12-30/h3-23H,24-25H2,1-2H3/b20-16+,33-22+,34-23+
InChIKeyBEHSSTPSRGZDDZ-OGTGZXTISA-N
MW537.66 g/mol
LogP7.39
Rot. Bonds6

About (3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one

(3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one (PubChem CID 10886019) has the molecular formula C37H31NO3 and a molecular weight of 537.66 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one
PubChem CID10886019
Molecular FormulaC37H31NO3
Molecular Weight537.66 g/mol
Exact Mass537.23
IUPAC Name(3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(C(=O)N3C/C(=C\c4ccccc4)C(=O)/C(=C/c4ccccc4)C3)cc2)cc1C
InChIInChI=1S/C37H31NO3/c1-26-13-17-32(21-27(26)2)35(39)20-16-28-14-18-31(19-15-28)37(41)38-24-33(22-29-9-5-3-6-10-29)36(40)34(25-38)23-30-11-7-4-8-12-30/h3-23H,24-25H2,1-2H3/b20-16+,33-22+,34-23+
InChIKeyBEHSSTPSRGZDDZ-OGTGZXTISA-N
XLogP7.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 57.39
H-Bond Donors ≤ 50
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 (3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one (CID 10886019) is (3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one is Cc1ccc(C(=O)/C=C/c2ccc(C(=O)N3C/C(=C\c4ccccc4)C(=O)/C(=C/c4ccccc4)C3)cc2)cc1C.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one?
The InChIKey is BEHSSTPSRGZDDZ-OGTGZXTISA-N. The full InChI is InChI=1S/C37H31NO3/c1-26-13-17-32(21-27(26)2)35(39)20-16-28-14-18-31(19-15-28)37(41)38-24-33(22-29-9-5-3-6-10-29)36(40)34(25-38)23-30-11-7-4-8-12-30/h3-23H,24-25H2,1-2H3/b20-16+,33-22+,34-23+.
What are the key properties of (3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one?
(3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one has a molecular weight of 537.66 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzoyl]piperidin-4-one is sourced from PubChem (CID 10886019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).