[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid

C21H25BrClN2O5P — CID 10482168

IUPAC[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid
SMILESC[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)COc1ccc(Br)cc1CP(=O)(O)O
InChIInChI=1S/C21H25BrClN2O5P/c1-15-11-24(12-16-2-5-19(23)6-3-16)8-9-25(15)21(26)13-30-20-7-4-18(22)10-17(20)14-31(27,28)29/h2-7,10,15H,8-9,11-14H2,1H3,(H2,27,28,29)/t15-/m1/s1
InChIKeyGRBJUYAIFVGFEO-OAHLLOKOSA-N
MW531.77 g/mol
LogP3.89
Rot. Bonds7

About [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid

[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid (PubChem CID 10482168) has the molecular formula C21H25BrClN2O5P and a molecular weight of 531.77 g/mol. Its IUPAC name is [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid
PubChem CID10482168
Molecular FormulaC21H25BrClN2O5P
Molecular Weight531.77 g/mol
Exact Mass530.04
IUPAC Name[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid
SMILESC[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)COc1ccc(Br)cc1CP(=O)(O)O
InChIInChI=1S/C21H25BrClN2O5P/c1-15-11-24(12-16-2-5-19(23)6-3-16)8-9-25(15)21(26)13-30-20-7-4-18(22)10-17(20)14-31(27,28)29/h2-7,10,15H,8-9,11-14H2,1H3,(H2,27,28,29)/t15-/m1/s1
InChIKeyGRBJUYAIFVGFEO-OAHLLOKOSA-N
XLogP3.89
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.77
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid?
The IUPAC name of [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid (CID 10482168) is [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid.
What is the SMILES notation for [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid?
The canonical SMILES for [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid is C[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)COc1ccc(Br)cc1CP(=O)(O)O.
What is the InChIKey of [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid?
The InChIKey is GRBJUYAIFVGFEO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25BrClN2O5P/c1-15-11-24(12-16-2-5-19(23)6-3-16)8-9-25(15)21(26)13-30-20-7-4-18(22)10-17(20)14-31(27,28)29/h2-7,10,15H,8-9,11-14H2,1H3,(H2,27,28,29)/t15-/m1/s1.
What are the key properties of [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid?
[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid has a molecular weight of 531.77 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid is sourced from PubChem (CID 10482168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).