[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol

C25H30NO3P — CID 4556052

IUPAC[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc(C(O)P(=O)(OCc2ccccc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H30NO3P/c1-19(2)21-10-12-22(13-11-21)25(27)30(28,29-18-20-8-6-5-7-9-20)24-16-14-23(15-17-24)26(3)4/h5-17,19,25,27H,18H2,1-4H3
InChIKeyIKIKBTCKJMZFEA-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.69
Rot. Bonds8

About [[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol

[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol (PubChem CID 4556052) has the molecular formula C25H30NO3P and a molecular weight of 423.49 g/mol. Its IUPAC name is [[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol.

Molecular Properties

Compound Name[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol
PubChem CID4556052
Molecular FormulaC25H30NO3P
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc(C(O)P(=O)(OCc2ccccc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H30NO3P/c1-19(2)21-10-12-22(13-11-21)25(27)30(28,29-18-20-8-6-5-7-9-20)24-16-14-23(15-17-24)26(3)4/h5-17,19,25,27H,18H2,1-4H3
InChIKeyIKIKBTCKJMZFEA-UHFFFAOYSA-N
XLogP5.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
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 [[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol?
The IUPAC name of [[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol (CID 4556052) is [[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol.
What is the SMILES notation for [[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol?
The canonical SMILES for [[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol is CC(C)c1ccc(C(O)P(=O)(OCc2ccccc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol?
The InChIKey is IKIKBTCKJMZFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30NO3P/c1-19(2)21-10-12-22(13-11-21)25(27)30(28,29-18-20-8-6-5-7-9-20)24-16-14-23(15-17-24)26(3)4/h5-17,19,25,27H,18H2,1-4H3.
What are the key properties of [[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol?
[[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol has a molecular weight of 423.49 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(dimethylamino)phenyl]-phenylmethoxyphosphoryl]-(4-propan-2-ylphenyl)methanol is sourced from PubChem (CID 4556052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).