(3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione

C24H17Cl2N3O3 — CID 58981815

IUPAC(3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
SMILESO=c1[nH]/c(=C/c2ccc(OCc3ccccc3)cn2)c(=O)[nH]/c1=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H17Cl2N3O3/c25-19-9-6-16(10-20(19)26)11-21-23(30)29-22(24(31)28-21)12-17-7-8-18(13-27-17)32-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,28,31)(H,29,30)/b21-11+,22-12+
InChIKeyVYNFKEMJCOOKPO-XHQRYOPUSA-N
MW466.32 g/mol
LogP3.00
Rot. Bonds5

About (3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione

(3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione (PubChem CID 58981815) has the molecular formula C24H17Cl2N3O3 and a molecular weight of 466.32 g/mol. Its IUPAC name is (3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
PubChem CID58981815
Molecular FormulaC24H17Cl2N3O3
Molecular Weight466.32 g/mol
Exact Mass465.06
IUPAC Name(3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
SMILESO=c1[nH]/c(=C/c2ccc(OCc3ccccc3)cn2)c(=O)[nH]/c1=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H17Cl2N3O3/c25-19-9-6-16(10-20(19)26)11-21-23(30)29-22(24(31)28-21)12-17-7-8-18(13-27-17)32-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,28,31)(H,29,30)/b21-11+,22-12+
InChIKeyVYNFKEMJCOOKPO-XHQRYOPUSA-N
XLogP3.00
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione (CID 58981815) is (3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione is O=c1[nH]/c(=C/c2ccc(OCc3ccccc3)cn2)c(=O)[nH]/c1=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The InChIKey is VYNFKEMJCOOKPO-XHQRYOPUSA-N. The full InChI is InChI=1S/C24H17Cl2N3O3/c25-19-9-6-16(10-20(19)26)11-21-23(30)29-22(24(31)28-21)12-17-7-8-18(13-27-17)32-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,28,31)(H,29,30)/b21-11+,22-12+.
What are the key properties of (3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
(3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione has a molecular weight of 466.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3-[(3,4-dichlorophenyl)methylidene]-6-[(5-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 58981815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).