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

C19H13FN2O6 — CID 1036261

IUPAC2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C19H13FN2O6/c20-14-3-1-2-4-15(14)22-18(26)13(17(25)21-19(22)27)9-11-5-7-12(8-6-11)28-10-16(23)24/h1-9H,10H2,(H,23,24)(H,21,25,27)
InChIKeyNVPVFFMZDATEQL-UHFFFAOYSA-N
MW384.32 g/mol
LogP1.96
Rot. Bonds5

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

2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 1036261) has the molecular formula C19H13FN2O6 and a molecular weight of 384.32 g/mol. Its IUPAC name is 2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID1036261
Molecular FormulaC19H13FN2O6
Molecular Weight384.32 g/mol
Exact Mass384.08
IUPAC Name2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C19H13FN2O6/c20-14-3-1-2-4-15(14)22-18(26)13(17(25)21-19(22)27)9-11-5-7-12(8-6-11)28-10-16(23)24/h1-9H,10H2,(H,23,24)(H,21,25,27)
InChIKeyNVPVFFMZDATEQL-UHFFFAOYSA-N
XLogP1.96
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 51.96
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)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1385940
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552
(5Z)-1-(2-fluorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2292141
(5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126194332
2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1332850
2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1142753
propan-2-yl 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193321
propan-2-yl 2-[4-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126194677
N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126061941
2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 154574283
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5345492
2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126074658

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 1036261) is 2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1.
What is the InChIKey of 2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is NVPVFFMZDATEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O6/c20-14-3-1-2-4-15(14)22-18(26)13(17(25)21-19(22)27)9-11-5-7-12(8-6-11)28-10-16(23)24/h1-9H,10H2,(H,23,24)(H,21,25,27).
What are the key properties of 2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 384.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 1036261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).