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

C31H22FN3O4 — CID 175979307

IUPAC3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
SMILESO=C(c1ccc(F)cc1)c1cccc(C=c2[nH]c(=O)c(=Cc3ncccc3OCc3ccccc3)[nH]c2=O)c1
InChIInChI=1S/C31H22FN3O4/c32-24-13-11-22(12-14-24)29(36)23-9-4-8-21(16-23)17-26-30(37)35-27(31(38)34-26)18-25-28(10-5-15-33-25)39-19-20-6-2-1-3-7-20/h1-18H,19H2,(H,34,38)(H,35,37)
InChIKeyMWWXUAGKMGSDEA-UHFFFAOYSA-N
MW519.53 g/mol
LogP3.06
Rot. Bonds7

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

3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione (PubChem CID 175979307) has the molecular formula C31H22FN3O4 and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
PubChem CID175979307
Molecular FormulaC31H22FN3O4
Molecular Weight519.53 g/mol
Exact Mass519.16
IUPAC Name3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione
SMILESO=C(c1ccc(F)cc1)c1cccc(C=c2[nH]c(=O)c(=Cc3ncccc3OCc3ccccc3)[nH]c2=O)c1
InChIInChI=1S/C31H22FN3O4/c32-24-13-11-22(12-14-24)29(36)23-9-4-8-21(16-23)17-26-30(37)35-27(31(38)34-26)18-25-28(10-5-15-33-25)39-19-20-6-2-1-3-7-20/h1-18H,19H2,(H,34,38)(H,35,37)
InChIKeyMWWXUAGKMGSDEA-UHFFFAOYSA-N
XLogP3.06
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The IUPAC name of 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione (CID 175979307) is 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione is O=C(c1ccc(F)cc1)c1cccc(C=c2[nH]c(=O)c(=Cc3ncccc3OCc3ccccc3)[nH]c2=O)c1.
What is the InChIKey of 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
The InChIKey is MWWXUAGKMGSDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN3O4/c32-24-13-11-22(12-14-24)29(36)23-9-4-8-21(16-23)17-26-30(37)35-27(31(38)34-26)18-25-28(10-5-15-33-25)39-19-20-6-2-1-3-7-20/h1-18H,19H2,(H,34,38)(H,35,37).
What are the key properties of 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione?
3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione has a molecular weight of 519.53 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[(3-phenylmethoxy-2-pyridinyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 175979307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).