[2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid

C18H16F3N2O5P — CID 142635809

IUPAC[2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
SMILESCC(c1ccccc1)c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)n2CP(=O)(O)O
InChIInChI=1S/C18H16F3N2O5P/c1-10(11-5-3-2-4-6-11)12-7-15-14(8-13(12)18(19,20)21)22-16(24)17(25)23(15)9-29(26,27)28/h2-8,10H,9H2,1H3,(H,22,24)(H2,26,27,28)
InChIKeyYLPBDZBSDFOREH-UHFFFAOYSA-N
MW428.30 g/mol
LogP3.00
Rot. Bonds4

About [2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid

[2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid (PubChem CID 142635809) has the molecular formula C18H16F3N2O5P and a molecular weight of 428.30 g/mol. Its IUPAC name is [2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid.

Molecular Properties

Compound Name[2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
PubChem CID142635809
Molecular FormulaC18H16F3N2O5P
Molecular Weight428.30 g/mol
Exact Mass428.07
IUPAC Name[2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
SMILESCC(c1ccccc1)c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)n2CP(=O)(O)O
InChIInChI=1S/C18H16F3N2O5P/c1-10(11-5-3-2-4-6-11)12-7-15-14(8-13(12)18(19,20)21)22-16(24)17(25)23(15)9-29(26,27)28/h2-8,10H,9H2,1H3,(H,22,24)(H2,26,27,28)
InChIKeyYLPBDZBSDFOREH-UHFFFAOYSA-N
XLogP3.00
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
CID 142635819
[7-(4-methylimidazol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
CID 18921532
N-[7-amino-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide
CID 15337736
4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
CID 139819989
N-benzyl-3-[7-(2,5-dimethylpyrrol-1-yl)-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanamide
CID 22097054
1-ethyl-N-(3-methyl-1-phenylbutyl)-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 78799420
2,3-dioxo-4-phenylmethoxy-7-(trifluoromethyl)-1H-quinoxaline-6-carbonitrile
CID 19421405
[(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid
CID 70063474
4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784386
N-[(2S)-butan-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2557057
1-ethyl-N-[(1S)-1-naphthalen-2-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 40986105
2-[7-[3-[(benzylamino)methylidene]-2H-pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
CID 67676196

Frequently Asked Questions

What is the IUPAC name of [2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid?
The IUPAC name of [2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid (CID 142635809) is [2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid.
What is the SMILES notation for [2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid?
The canonical SMILES for [2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid is CC(c1ccccc1)c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)n2CP(=O)(O)O.
What is the InChIKey of [2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid?
The InChIKey is YLPBDZBSDFOREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N2O5P/c1-10(11-5-3-2-4-6-11)12-7-15-14(8-13(12)18(19,20)21)22-16(24)17(25)23(15)9-29(26,27)28/h2-8,10H,9H2,1H3,(H,22,24)(H2,26,27,28).
What are the key properties of [2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid?
[2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid has a molecular weight of 428.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dioxo-7-(1-phenylethyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid is sourced from PubChem (CID 142635809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).