2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid

C24H27O4P — CID 22617656

IUPAC2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid
SMILESCCC(CC(CP(=O)(O)Cc1ccccc1)C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C24H27O4P/c1-2-19(22-14-8-12-20-11-6-7-13-23(20)22)15-21(24(25)26)17-29(27,28)16-18-9-4-3-5-10-18/h3-14,19,21H,2,15-17H2,1H3,(H,25,26)(H,27,28)
InChIKeyJKAGFPPZMVHLER-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.89
Rot. Bonds9

About 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid

2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid (PubChem CID 22617656) has the molecular formula C24H27O4P and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid.

Molecular Properties

Compound Name2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid
PubChem CID22617656
Molecular FormulaC24H27O4P
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid
SMILESCCC(CC(CP(=O)(O)Cc1ccccc1)C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C24H27O4P/c1-2-19(22-14-8-12-20-11-6-7-13-23(20)22)15-21(24(25)26)17-29(27,28)16-18-9-4-3-5-10-18/h3-14,19,21H,2,15-17H2,1H3,(H,25,26)(H,27,28)
InChIKeyJKAGFPPZMVHLER-UHFFFAOYSA-N
XLogP5.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid
CID 57244560
2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid
CID 18472786
2-(aminomethyl)-4-(2-fluorophenyl)hexanoic acid
CID 69267183
2-[ethyl(formyl)amino]-2-naphthalen-1-ylacetic acid
CID 63688328
2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 90197101
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
2-[[benzyl(hydroxy)phosphoryl]amino]butanoic acid
CID 18472741
2-naphthalen-1-yl-2-(propylamino)acetamide
CID 60796538
1-(2-naphthalen-1-ylpentan-3-yl)naphthalene
CID 57238705
methanol;1-(2,2,5-trimethylhexan-3-yl)naphthalene
CID 144559923
methyl 2-[(1-naphthalen-1-yl-2-phenylethyl)amino]acetate
CID 140505249
N-(2-diphenylphosphoryl-1-naphthalen-1-ylethyl)acetamide
CID 175087206

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid?
The IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid (CID 22617656) is 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid.
What is the SMILES notation for 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid?
The canonical SMILES for 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid is CCC(CC(CP(=O)(O)Cc1ccccc1)C(=O)O)c1cccc2ccccc12.
What is the InChIKey of 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid?
The InChIKey is JKAGFPPZMVHLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27O4P/c1-2-19(22-14-8-12-20-11-6-7-13-23(20)22)15-21(24(25)26)17-29(27,28)16-18-9-4-3-5-10-18/h3-14,19,21H,2,15-17H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid?
2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid has a molecular weight of 410.45 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid is sourced from PubChem (CID 22617656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).