2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid

C22H21ClFN2O7PS — CID 150434082

IUPAC2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid
SMILESCOc1cc(OC)nc(Sc2cc(P(=O)(OC)OC)c(Cc3ccc(F)cc3)c(Cl)c2C(=O)O)n1
InChIInChI=1S/C22H21ClFN2O7PS/c1-30-17-11-18(31-2)26-22(25-17)35-16-10-15(34(29,32-3)33-4)14(20(23)19(16)21(27)28)9-12-5-7-13(24)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,27,28)
InChIKeyHKJRSCIEOCTLLD-UHFFFAOYSA-N
MW542.91 g/mol
LogP4.84
Rot. Bonds10

About 2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid

2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid (PubChem CID 150434082) has the molecular formula C22H21ClFN2O7PS and a molecular weight of 542.91 g/mol. Its IUPAC name is 2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid
PubChem CID150434082
Molecular FormulaC22H21ClFN2O7PS
Molecular Weight542.91 g/mol
Exact Mass542.05
IUPAC Name2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid
SMILESCOc1cc(OC)nc(Sc2cc(P(=O)(OC)OC)c(Cc3ccc(F)cc3)c(Cl)c2C(=O)O)n1
InChIInChI=1S/C22H21ClFN2O7PS/c1-30-17-11-18(31-2)26-22(25-17)35-16-10-15(34(29,32-3)33-4)14(20(23)19(16)21(27)28)9-12-5-7-13(24)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,27,28)
InChIKeyHKJRSCIEOCTLLD-UHFFFAOYSA-N
XLogP4.84
TPSA117.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.91
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic 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 2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid?
The IUPAC name of 2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid (CID 150434082) is 2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid?
The canonical SMILES for 2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid is COc1cc(OC)nc(Sc2cc(P(=O)(OC)OC)c(Cc3ccc(F)cc3)c(Cl)c2C(=O)O)n1.
What is the InChIKey of 2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid?
The InChIKey is HKJRSCIEOCTLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN2O7PS/c1-30-17-11-18(31-2)26-22(25-17)35-16-10-15(34(29,32-3)33-4)14(20(23)19(16)21(27)28)9-12-5-7-13(24)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,27,28).
What are the key properties of 2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid?
2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid has a molecular weight of 542.91 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-dimethoxyphosphoryl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-[(4-fluorophenyl)methyl]benzoic acid is sourced from PubChem (CID 150434082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).