3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid

C22H27O4P — CID 19357793

IUPAC3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid
SMILESO=C(O)C(C1CCCCC1)C(c1ccccc1)P(=O)(O)Cc1ccccc1
InChIInChI=1S/C22H27O4P/c23-22(24)20(18-12-6-2-7-13-18)21(19-14-8-3-9-15-19)27(25,26)16-17-10-4-1-5-11-17/h1,3-5,8-11,14-15,18,20-21H,2,6-7,12-13,16H2,(H,23,24)(H,25,26)
InChIKeyOSCBFSNKNUJMKZ-UHFFFAOYSA-N
MW386.43 g/mol
LogP5.48
Rot. Bonds7

About 3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid

3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid (PubChem CID 19357793) has the molecular formula C22H27O4P and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid
PubChem CID19357793
Molecular FormulaC22H27O4P
Molecular Weight386.43 g/mol
Exact Mass386.16
IUPAC Name3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid
SMILESO=C(O)C(C1CCCCC1)C(c1ccccc1)P(=O)(O)Cc1ccccc1
InChIInChI=1S/C22H27O4P/c23-22(24)20(18-12-6-2-7-13-18)21(19-14-8-3-9-15-19)27(25,26)16-17-10-4-1-5-11-17/h1,3-5,8-11,14-15,18,20-21H,2,6-7,12-13,16H2,(H,23,24)(H,25,26)
InChIKeyOSCBFSNKNUJMKZ-UHFFFAOYSA-N
XLogP5.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid?
The IUPAC name of 3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid (CID 19357793) is 3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid is O=C(O)C(C1CCCCC1)C(c1ccccc1)P(=O)(O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid?
The InChIKey is OSCBFSNKNUJMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27O4P/c23-22(24)20(18-12-6-2-7-13-18)21(19-14-8-3-9-15-19)27(25,26)16-17-10-4-1-5-11-17/h1,3-5,8-11,14-15,18,20-21H,2,6-7,12-13,16H2,(H,23,24)(H,25,26).
What are the key properties of 3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid?
3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid has a molecular weight of 386.43 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid is sourced from PubChem (CID 19357793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).