2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid

C23H25O5P — CID 57138738

IUPAC2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)c1c(OP(=O)(O)Cc2ccccc2)ccc2ccccc12
InChIInChI=1S/C23H25O5P/c1-2-3-12-20(23(24)25)22-19-13-8-7-11-18(19)14-15-21(22)28-29(26,27)16-17-9-5-4-6-10-17/h4-11,13-15,20H,2-3,12,16H2,1H3,(H,24,25)(H,26,27)
InChIKeyBYADLOGLMYENTK-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.96
Rot. Bonds9

About 2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid

2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid (PubChem CID 57138738) has the molecular formula C23H25O5P and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid.

Molecular Properties

Compound Name2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid
PubChem CID57138738
Molecular FormulaC23H25O5P
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)c1c(OP(=O)(O)Cc2ccccc2)ccc2ccccc12
InChIInChI=1S/C23H25O5P/c1-2-3-12-20(23(24)25)22-19-13-8-7-11-18(19)14-15-21(22)28-29(26,27)16-17-9-5-4-6-10-17/h4-11,13-15,20H,2-3,12,16H2,1H3,(H,24,25)(H,26,27)
InChIKeyBYADLOGLMYENTK-UHFFFAOYSA-N
XLogP5.96
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 ≤ 55.96
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

3-amino-2-(2-methoxynaphthalen-1-yl)propanoic acid
CID 117364728
2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid
CID 151443637
benzyl(octoxy)phosphinic acid
CID 57273466
2-(2-phosphonophenyl)hexanoic acid
CID 66706013
2-naphthalen-1-yldodecanoic acid
CID 23333439
2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid
CID 150060824
2-(2,6-dimethylphenyl)hexanoic acid
CID 66815407
2-[3-(hydroxymethyl)quinolin-2-yl]hexanoic acid
CID 176897320
3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid
CID 70817184
1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one
CID 151098183
benzyl(phenoxy)phosphinic acid
CID 54071062
(1R)-1-(2-ethoxynaphthalen-1-yl)pentan-1-amine
CID 171213385

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid?
The IUPAC name of 2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid (CID 57138738) is 2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid.
What is the SMILES notation for 2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid?
The canonical SMILES for 2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid is CCCCC(C(=O)O)c1c(OP(=O)(O)Cc2ccccc2)ccc2ccccc12.
What is the InChIKey of 2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid?
The InChIKey is BYADLOGLMYENTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O5P/c1-2-3-12-20(23(24)25)22-19-13-8-7-11-18(19)14-15-21(22)28-29(26,27)16-17-9-5-4-6-10-17/h4-11,13-15,20H,2-3,12,16H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid?
2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid has a molecular weight of 412.42 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid is sourced from PubChem (CID 57138738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).