(3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione

C23H21FN2O3 — CID 90681690

IUPAC(3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCn1c(=O)/c(=C\c2cc(F)ccc2C)[nH]c(=O)/c1=C\c1ccccc1OC
InChIInChI=1S/C23H21FN2O3/c1-4-11-26-20(14-16-7-5-6-8-21(16)29-3)22(27)25-19(23(26)28)13-17-12-18(24)10-9-15(17)2/h4-10,12-14H,1,11H2,2-3H3,(H,25,27)/b19-13+,20-14+
InChIKeyCLTJNZGBPLLNFD-IWGRKNQJSA-N
MW392.43 g/mol
LogP1.84
Rot. Bonds5

About (3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione

(3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione (PubChem CID 90681690) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is (3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
PubChem CID90681690
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Name(3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCn1c(=O)/c(=C\c2cc(F)ccc2C)[nH]c(=O)/c1=C\c1ccccc1OC
InChIInChI=1S/C23H21FN2O3/c1-4-11-26-20(14-16-7-5-6-8-21(16)29-3)22(27)25-19(23(26)28)13-17-12-18(24)10-9-15(17)2/h4-10,12-14H,1,11H2,2-3H3,(H,25,27)/b19-13+,20-14+
InChIKeyCLTJNZGBPLLNFD-IWGRKNQJSA-N
XLogP1.84
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
The IUPAC name of (3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione (CID 90681690) is (3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione.
What is the SMILES notation for (3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
The canonical SMILES for (3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione is C=CCn1c(=O)/c(=C\c2cc(F)ccc2C)[nH]c(=O)/c1=C\c1ccccc1OC.
What is the InChIKey of (3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
The InChIKey is CLTJNZGBPLLNFD-IWGRKNQJSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-4-11-26-20(14-16-7-5-6-8-21(16)29-3)22(27)25-19(23(26)28)13-17-12-18(24)10-9-15(17)2/h4-10,12-14H,1,11H2,2-3H3,(H,25,27)/b19-13+,20-14+.
What are the key properties of (3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
(3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione has a molecular weight of 392.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3-[(5-fluoro-2-methylphenyl)methylidene]-6-[(2-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione is sourced from PubChem (CID 90681690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).