(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene

C34H36Cl4N2O3 — CID 156884836

IUPAC(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene
SMILESCCCC(=O)NC.CCCc1ccccc1.O=CN1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H13Cl4NO2.C9H12.C5H11NO/c21-16-3-1-12(7-18(16)23)5-14-9-25(11-26)10-15(20(14)27)6-13-2-4-17(22)19(24)8-13;1-2-6-9-7-4-3-5-8-9;1-3-4-5(7)6-2/h1-8,11H,9-10H2;3-5,7-8H,2,6H2,1H3;3-4H2,1-2H3,(H,6,7)/b14-5+,15-6+;;
InChIKeySAHIURJVUJZUCY-KKESQRLXSA-N
MW662.49 g/mol
LogP8.98
Rot. Bonds7

About (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene

(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene (PubChem CID 156884836) has the molecular formula C34H36Cl4N2O3 and a molecular weight of 662.49 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene
PubChem CID156884836
Molecular FormulaC34H36Cl4N2O3
Molecular Weight662.49 g/mol
Exact Mass660.15
IUPAC Name(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene
SMILESCCCC(=O)NC.CCCc1ccccc1.O=CN1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H13Cl4NO2.C9H12.C5H11NO/c21-16-3-1-12(7-18(16)23)5-14-9-25(11-26)10-15(20(14)27)6-13-2-4-17(22)19(24)8-13;1-2-6-9-7-4-3-5-8-9;1-3-4-5(7)6-2/h1-8,11H,9-10H2;3-5,7-8H,2,6H2,1H3;3-4H2,1-2H3,(H,6,7)/b14-5+,15-6+;;
InChIKeySAHIURJVUJZUCY-KKESQRLXSA-N
XLogP8.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.49
LogP ≤ 58.98
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': 'aldehyde', '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-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene (CID 156884836) is (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene is CCCC(=O)NC.CCCc1ccccc1.O=CN1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene?
The InChIKey is SAHIURJVUJZUCY-KKESQRLXSA-N. The full InChI is InChI=1S/C20H13Cl4NO2.C9H12.C5H11NO/c21-16-3-1-12(7-18(16)23)5-14-9-25(11-26)10-15(20(14)27)6-13-2-4-17(22)19(24)8-13;1-2-6-9-7-4-3-5-8-9;1-3-4-5(7)6-2/h1-8,11H,9-10H2;3-5,7-8H,2,6H2,1H3;3-4H2,1-2H3,(H,6,7)/b14-5+,15-6+;;.
What are the key properties of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene?
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene has a molecular weight of 662.49 g/mol, XLogP of 8.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidine-1-carbaldehyde;N-methylbutanamide;propylbenzene is sourced from PubChem (CID 156884836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).