(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol

C22H23BrNO3P — CID 11862751

IUPAC(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol
SMILESCN(C)c1ccc([P@](=O)(OCc2ccccc2)[C@H](O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H23BrNO3P/c1-24(2)20-12-14-21(15-13-20)28(26,27-16-17-6-4-3-5-7-17)22(25)18-8-10-19(23)11-9-18/h3-15,22,25H,16H2,1-2H3/t22-,28-/m0/s1
InChIKeyJFZBKYNNMBBHPI-DWACAAAGSA-N
MW460.31 g/mol
LogP5.33
Rot. Bonds7

About (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol

(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol (PubChem CID 11862751) has the molecular formula C22H23BrNO3P and a molecular weight of 460.31 g/mol. Its IUPAC name is (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol.

Molecular Properties

Compound Name(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol
PubChem CID11862751
Molecular FormulaC22H23BrNO3P
Molecular Weight460.31 g/mol
Exact Mass459.06
IUPAC Name(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol
SMILESCN(C)c1ccc([P@](=O)(OCc2ccccc2)[C@H](O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H23BrNO3P/c1-24(2)20-12-14-21(15-13-20)28(26,27-16-17-6-4-3-5-7-17)22(25)18-8-10-19(23)11-9-18/h3-15,22,25H,16H2,1-2H3/t22-,28-/m0/s1
InChIKeyJFZBKYNNMBBHPI-DWACAAAGSA-N
XLogP5.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.31
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-methoxyphenyl)methanol
CID 11863286
(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol
CID 11863218
(R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol
CID 11863221
bis(phenylmethoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol
CID 102186412
(1S)-1-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-2-methylpropan-1-ol
CID 11859839
(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
CID 3470225
(R)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-phenylmethanol
CID 11863122
(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
CID 11862807
[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]-phenylmethanol
CID 3372681
(R)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]-phenylmethanol
CID 11879084
(S)-[[4-(dimethylamino)phenyl]-ethoxyphosphoryl]-(4-methylphenyl)methanol
CID 11860745
(S)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(4-methoxyphenyl)methanol
CID 11863087

Frequently Asked Questions

What is the IUPAC name of (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol?
The IUPAC name of (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol (CID 11862751) is (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol.
What is the SMILES notation for (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol?
The canonical SMILES for (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol is CN(C)c1ccc([P@](=O)(OCc2ccccc2)[C@H](O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol?
The InChIKey is JFZBKYNNMBBHPI-DWACAAAGSA-N. The full InChI is InChI=1S/C22H23BrNO3P/c1-24(2)20-12-14-21(15-13-20)28(26,27-16-17-6-4-3-5-7-17)22(25)18-8-10-19(23)11-9-18/h3-15,22,25H,16H2,1-2H3/t22-,28-/m0/s1.
What are the key properties of (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol?
(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol has a molecular weight of 460.31 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol is sourced from PubChem (CID 11862751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).