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

C18H23BrNO3P — CID 11863218

IUPAC(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol
SMILESCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrNO3P/c1-4-13-23-24(22,17-11-9-16(10-12-17)20(2)3)18(21)14-5-7-15(19)8-6-14/h5-12,18,21H,4,13H2,1-3H3/t18-,24-/m0/s1
InChIKeyXPCMLOKOPQEVDL-UUOWRZLLSA-N
MW412.26 g/mol
LogP4.54
Rot. Bonds7

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

(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol (PubChem CID 11863218) has the molecular formula C18H23BrNO3P and a molecular weight of 412.26 g/mol. Its IUPAC name is (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol.

Molecular Properties

Compound Name(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol
PubChem CID11863218
Molecular FormulaC18H23BrNO3P
Molecular Weight412.26 g/mol
Exact Mass411.06
IUPAC Name(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol
SMILESCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrNO3P/c1-4-13-23-24(22,17-11-9-16(10-12-17)20(2)3)18(21)14-5-7-15(19)8-6-14/h5-12,18,21H,4,13H2,1-3H3/t18-,24-/m0/s1
InChIKeyXPCMLOKOPQEVDL-UUOWRZLLSA-N
XLogP4.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 54.54
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

(R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol
CID 11863221
(R)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-phenylmethanol
CID 11863122
(S)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(4-methoxyphenyl)methanol
CID 11863087
(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol
CID 11862751
(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
CID 3470225
(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
CID 11862807
(R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(4-chlorophenyl)methanol
CID 11862972
(S)-[[4-(dimethylamino)phenyl]-ethoxyphosphoryl]-(4-methylphenyl)methanol
CID 11860745
(R)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol
CID 11876273
[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]-phenylmethanol
CID 3372681
(R)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]-phenylmethanol
CID 11879084
(R)-[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-(3,4-dimethoxyphenyl)methanol
CID 11862953

Frequently Asked Questions

What is the IUPAC name of (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol?
The IUPAC name of (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol (CID 11863218) is (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol.
What is the SMILES notation for (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol?
The canonical SMILES for (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol is CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol?
The InChIKey is XPCMLOKOPQEVDL-UUOWRZLLSA-N. The full InChI is InChI=1S/C18H23BrNO3P/c1-4-13-23-24(22,17-11-9-16(10-12-17)20(2)3)18(21)14-5-7-15(19)8-6-14/h5-12,18,21H,4,13H2,1-3H3/t18-,24-/m0/s1.
What are the key properties of (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol?
(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol has a molecular weight of 412.26 g/mol, XLogP of 4.54, 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]-propoxyphosphoryl]methanol is sourced from PubChem (CID 11863218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).