2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

C20H15FN2O6 — CID 1332850

IUPAC2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=C2C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C20H15FN2O6/c21-14-5-1-13(2-6-14)10-23-19(27)16(18(26)22-20(23)28)9-12-3-7-15(8-4-12)29-11-17(24)25/h1-9H,10-11H2,(H,24,25)(H,22,26,28)
InChIKeyZVCDHOBXFQKLIZ-UHFFFAOYSA-N
MW398.35 g/mol
LogP1.95
Rot. Bonds6

About 2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 1332850) has the molecular formula C20H15FN2O6 and a molecular weight of 398.35 g/mol. Its IUPAC name is 2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID1332850
Molecular FormulaC20H15FN2O6
Molecular Weight398.35 g/mol
Exact Mass398.09
IUPAC Name2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=C2C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C20H15FN2O6/c21-14-5-1-13(2-6-14)10-23-19(27)16(18(26)22-20(23)28)9-12-3-7-15(8-4-12)29-11-17(24)25/h1-9H,10-11H2,(H,24,25)(H,22,26,28)
InChIKeyZVCDHOBXFQKLIZ-UHFFFAOYSA-N
XLogP1.95
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1036261
2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1325180
2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 154574283
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552
2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1385940
5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 1356679
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291209
2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126074658
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5345492
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291603
[4-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 2935346
5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 3726481

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 1332850) is 2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(C=C2C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is ZVCDHOBXFQKLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O6/c21-14-5-1-13(2-6-14)10-23-19(27)16(18(26)22-20(23)28)9-12-3-7-15(8-4-12)29-11-17(24)25/h1-9H,10-11H2,(H,24,25)(H,22,26,28).
What are the key properties of 2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 398.35 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 1332850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).