(1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol

C26H29O3P — CID 13203120

IUPAC(1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol
SMILESCC(C)=CCOc1ccc([C@@H](O)[C@H](C)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H29O3P/c1-20(2)18-19-29-23-16-14-22(15-17-23)26(27)21(3)30(28,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-18,21,26-27H,19H2,1-3H3/t21-,26-/m0/s1
InChIKeyQXQYEBIJNHHFBH-LVXARBLLSA-N
MW420.49 g/mol
LogP5.47
Rot. Bonds8

About (1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol

(1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol (PubChem CID 13203120) has the molecular formula C26H29O3P and a molecular weight of 420.49 g/mol. Its IUPAC name is (1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol
PubChem CID13203120
Molecular FormulaC26H29O3P
Molecular Weight420.49 g/mol
Exact Mass420.19
IUPAC Name(1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol
SMILESCC(C)=CCOc1ccc([C@@H](O)[C@H](C)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H29O3P/c1-20(2)18-19-29-23-16-14-22(15-17-23)26(27)21(3)30(28,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-18,21,26-27H,19H2,1-3H3/t21-,26-/m0/s1
InChIKeyQXQYEBIJNHHFBH-LVXARBLLSA-N
XLogP5.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol?
The IUPAC name of (1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol (CID 13203120) is (1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol.
What is the SMILES notation for (1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol?
The canonical SMILES for (1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol is CC(C)=CCOc1ccc([C@@H](O)[C@H](C)P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol?
The InChIKey is QXQYEBIJNHHFBH-LVXARBLLSA-N. The full InChI is InChI=1S/C26H29O3P/c1-20(2)18-19-29-23-16-14-22(15-17-23)26(27)21(3)30(28,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-18,21,26-27H,19H2,1-3H3/t21-,26-/m0/s1.
What are the key properties of (1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol?
(1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol has a molecular weight of 420.49 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-ol is sourced from PubChem (CID 13203120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).