(4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol

C20H17BrCl2NO2PS — CID 166676105

IUPAC(4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol
SMILESOC(c1cc(SCP)c(OCc2ccccc2)cn1)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C20H17BrCl2NO2PS/c21-13-6-14(22)19(15(23)7-13)20(25)16-8-18(28-11-27)17(9-24-16)26-10-12-4-2-1-3-5-12/h1-9,20,25H,10-11,27H2
InChIKeyBPGADIIGYKGILX-UHFFFAOYSA-N
MW517.21 g/mol
LogP6.74
Rot. Bonds7

About (4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol

(4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol (PubChem CID 166676105) has the molecular formula C20H17BrCl2NO2PS and a molecular weight of 517.21 g/mol. Its IUPAC name is (4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol.

Molecular Properties

Compound Name(4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol
PubChem CID166676105
Molecular FormulaC20H17BrCl2NO2PS
Molecular Weight517.21 g/mol
Exact Mass514.93
IUPAC Name(4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol
SMILESOC(c1cc(SCP)c(OCc2ccccc2)cn1)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C20H17BrCl2NO2PS/c21-13-6-14(22)19(15(23)7-13)20(25)16-8-18(28-11-27)17(9-24-16)26-10-12-4-2-1-3-5-12/h1-9,20,25H,10-11,27H2
InChIKeyBPGADIIGYKGILX-UHFFFAOYSA-N
XLogP6.74
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.21
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol 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 (4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol?
The IUPAC name of (4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol (CID 166676105) is (4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol.
What is the SMILES notation for (4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol?
The canonical SMILES for (4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol is OC(c1cc(SCP)c(OCc2ccccc2)cn1)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol?
The InChIKey is BPGADIIGYKGILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2NO2PS/c21-13-6-14(22)19(15(23)7-13)20(25)16-8-18(28-11-27)17(9-24-16)26-10-12-4-2-1-3-5-12/h1-9,20,25H,10-11,27H2.
What are the key properties of (4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol?
(4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol has a molecular weight of 517.21 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dichlorophenyl)-[5-phenylmethoxy-4-(phosphanylmethylsulfanyl)-2-pyridinyl]methanol is sourced from PubChem (CID 166676105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).