[6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid

C21H24Cl2N3O5PS — CID 142824276

IUPAC[6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid
SMILESCOCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccc(OCP(=O)(O)O)cn1
InChIInChI=1S/C21H24Cl2N3O5PS/c1-13(2)20-21(33-18-7-14(22)6-15(23)8-18)26(19(25-20)11-30-3)10-16-4-5-17(9-24-16)31-12-32(27,28)29/h4-9,13H,10-12H2,1-3H3,(H2,27,28,29)
InChIKeyYGNZETWRKNFUIR-UHFFFAOYSA-N
MW532.39 g/mol
LogP5.57
Rot. Bonds10

About [6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid

[6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid (PubChem CID 142824276) has the molecular formula C21H24Cl2N3O5PS and a molecular weight of 532.39 g/mol. Its IUPAC name is [6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid
PubChem CID142824276
Molecular FormulaC21H24Cl2N3O5PS
Molecular Weight532.39 g/mol
Exact Mass531.06
IUPAC Name[6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid
SMILESCOCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccc(OCP(=O)(O)O)cn1
InChIInChI=1S/C21H24Cl2N3O5PS/c1-13(2)20-21(33-18-7-14(22)6-15(23)8-18)26(19(25-20)11-30-3)10-16-4-5-17(9-24-16)31-12-32(27,28)29/h4-9,13H,10-12H2,1-3H3,(H2,27,28,29)
InChIKeyYGNZETWRKNFUIR-UHFFFAOYSA-N
XLogP5.57
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.39
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid?
The IUPAC name of [6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid (CID 142824276) is [6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid.
What is the SMILES notation for [6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid?
The canonical SMILES for [6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid is COCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccc(OCP(=O)(O)O)cn1.
What is the InChIKey of [6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid?
The InChIKey is YGNZETWRKNFUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N3O5PS/c1-13(2)20-21(33-18-7-14(22)6-15(23)8-18)26(19(25-20)11-30-3)10-16-4-5-17(9-24-16)31-12-32(27,28)29/h4-9,13H,10-12H2,1-3H3,(H2,27,28,29).
What are the key properties of [6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid?
[6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid has a molecular weight of 532.39 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-(3,5-dichlorophenyl)sulfanyl-2-(methoxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-3-pyridinyl]oxymethylphosphonic acid is sourced from PubChem (CID 142824276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).