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

C18H15ClF3N2O5P — CID 142635819

IUPAC[7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
SMILESCC(c1ccc(Cl)cc1)c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)n2CP(=O)(O)O
InChIInChI=1S/C18H15ClF3N2O5P/c1-9(10-2-4-11(19)5-3-10)12-6-15-14(7-13(12)18(20,21)22)23-16(25)17(26)24(15)8-30(27,28)29/h2-7,9H,8H2,1H3,(H,23,25)(H2,27,28,29)
InChIKeyBHNURFWPKAOAIF-UHFFFAOYSA-N
MW462.75 g/mol
LogP3.65
Rot. Bonds4

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

[7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid (PubChem CID 142635819) has the molecular formula C18H15ClF3N2O5P and a molecular weight of 462.75 g/mol. Its IUPAC name is [7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid.

Molecular Properties

Compound Name[7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
PubChem CID142635819
Molecular FormulaC18H15ClF3N2O5P
Molecular Weight462.75 g/mol
Exact Mass462.04
IUPAC Name[7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
SMILESCC(c1ccc(Cl)cc1)c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)n2CP(=O)(O)O
InChIInChI=1S/C18H15ClF3N2O5P/c1-9(10-2-4-11(19)5-3-10)12-6-15-14(7-13(12)18(20,21)22)23-16(25)17(26)24(15)8-30(27,28)29/h2-7,9H,8H2,1H3,(H,23,25)(H2,27,28,29)
InChIKeyBHNURFWPKAOAIF-UHFFFAOYSA-N
XLogP3.65
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.75
LogP ≤ 53.65
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'}

Analyze [7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid?
The IUPAC name of [7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid (CID 142635819) is [7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid.
What is the SMILES notation for [7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid?
The canonical SMILES for [7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid is CC(c1ccc(Cl)cc1)c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)n2CP(=O)(O)O.
What is the InChIKey of [7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid?
The InChIKey is BHNURFWPKAOAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N2O5P/c1-9(10-2-4-11(19)5-3-10)12-6-15-14(7-13(12)18(20,21)22)23-16(25)17(26)24(15)8-30(27,28)29/h2-7,9H,8H2,1H3,(H,23,25)(H2,27,28,29).
What are the key properties of [7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid?
[7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid has a molecular weight of 462.75 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1-(4-chlorophenyl)ethyl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid is sourced from PubChem (CID 142635819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).