(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol

C18H23BrNO3P — CID 11862807

IUPAC(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
SMILESCC(C)O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrNO3P/c1-13(2)23-24(22,17-11-9-16(10-12-17)20(3)4)18(21)14-5-7-15(19)8-6-14/h5-13,18,21H,1-4H3/t18-,24-/m0/s1
InChIKeyZFWMWIUCNBPDOG-UUOWRZLLSA-N
MW412.26 g/mol
LogP4.53
Rot. Bonds6

About (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol

(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol (PubChem CID 11862807) has the molecular formula C18H23BrNO3P and a molecular weight of 412.26 g/mol. Its IUPAC name is (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol.

Molecular Properties

Compound Name(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
PubChem CID11862807
Molecular FormulaC18H23BrNO3P
Molecular Weight412.26 g/mol
Exact Mass411.06
IUPAC Name(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
SMILESCC(C)O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrNO3P/c1-13(2)23-24(22,17-11-9-16(10-12-17)20(3)4)18(21)14-5-7-15(19)8-6-14/h5-13,18,21H,1-4H3/t18-,24-/m0/s1
InChIKeyZFWMWIUCNBPDOG-UUOWRZLLSA-N
XLogP4.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 54.53
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

(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
CID 3470225
(S)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(4-propan-2-ylphenyl)methanol
CID 11906970
(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol
CID 11863218
(R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]methanol
CID 11863221
(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]methanol
CID 11862751
(R)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(3,4,5-trimethoxyphenyl)methanol
CID 11862835
(S)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]-(2-fluorophenyl)methanol
CID 11863273
(R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 124759499
(R)-(4-chlorophenyl)-[[4-(dimethylamino)phenyl]-methoxyphosphoryl]methanol
CID 11860770
(S)-[[4-(dimethylamino)phenyl]-ethoxyphosphoryl]-(4-methylphenyl)methanol
CID 11860745
(R)-(2,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
CID 11863029
[cyclohexyloxy-[4-(dimethylamino)phenyl]phosphoryl]-(4-propan-2-ylphenyl)methanol
CID 4527882

Frequently Asked Questions

What is the IUPAC name of (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol?
The IUPAC name of (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol (CID 11862807) is (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol.
What is the SMILES notation for (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol?
The canonical SMILES for (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol is CC(C)O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol?
The InChIKey is ZFWMWIUCNBPDOG-UUOWRZLLSA-N. The full InChI is InChI=1S/C18H23BrNO3P/c1-13(2)23-24(22,17-11-9-16(10-12-17)20(3)4)18(21)14-5-7-15(19)8-6-14/h5-13,18,21H,1-4H3/t18-,24-/m0/s1.
What are the key properties of (S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol?
(S)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol has a molecular weight of 412.26 g/mol, XLogP of 4.53, 6 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]-propan-2-yloxyphosphoryl]methanol is sourced from PubChem (CID 11862807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).