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

C23H25O5P — CID 54510241

IUPAC4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid
SMILESCCC(CCC(=O)O)(OP(=O)(O)Cc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C23H25O5P/c1-2-23(16-15-22(24)25,21-14-8-12-19-11-6-7-13-20(19)21)28-29(26,27)17-18-9-4-3-5-10-18/h3-14H,2,15-17H2,1H3,(H,24,25)(H,26,27)
InChIKeyYIOWANGLQLAABQ-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.71
Rot. Bonds9

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

4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid (PubChem CID 54510241) has the molecular formula C23H25O5P and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid.

Molecular Properties

Compound Name4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid
PubChem CID54510241
Molecular FormulaC23H25O5P
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid
SMILESCCC(CCC(=O)O)(OP(=O)(O)Cc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C23H25O5P/c1-2-23(16-15-22(24)25,21-14-8-12-19-11-6-7-13-20(19)21)28-29(26,27)17-18-9-4-3-5-10-18/h3-14H,2,15-17H2,1H3,(H,24,25)(H,26,27)
InChIKeyYIOWANGLQLAABQ-UHFFFAOYSA-N
XLogP5.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2-methyl-2-naphthalen-1-ylbutanoate
CID 117049874
4-[[benzyl(hydroxy)phosphoryl]amino]-4-phenylhexanoic acid
CID 57180154
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
3-hydroxy-3-naphthalen-1-ylbutanoic acid
CID 598604
benzyl-(3-carboxypropyl)-dimethylazanium
CID 90655213
(1-naphthalen-1-yl-1-phenylethyl) 2,2-dimethylbutanoate
CID 20813193
4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid
CID 54064649
2-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid
CID 22617656
2-methyl-2-naphthalen-1-ylbutanoyl chloride
CID 117047849
2-ethynyl-2-naphthalen-1-ylnonanedioic acid
CID 87361560
ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061
(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid
CID 101471350

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid?
The IUPAC name of 4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid (CID 54510241) is 4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid.
What is the SMILES notation for 4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid?
The canonical SMILES for 4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid is CCC(CCC(=O)O)(OP(=O)(O)Cc1ccccc1)c1cccc2ccccc12.
What is the InChIKey of 4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid?
The InChIKey is YIOWANGLQLAABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O5P/c1-2-23(16-15-22(24)25,21-14-8-12-19-11-6-7-13-20(19)21)28-29(26,27)17-18-9-4-3-5-10-18/h3-14H,2,15-17H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid?
4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid has a molecular weight of 412.42 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(hydroxy)phosphoryl]oxy-4-naphthalen-1-ylhexanoic acid is sourced from PubChem (CID 54510241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).