benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate

C21H27O5P — CID 57030534

IUPACbenzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate
SMILESCOP(=O)(Cc1ccc(CCCCC(=O)OCc2ccccc2)cc1)OC
InChIInChI=1S/C21H27O5P/c1-24-27(23,25-2)17-20-14-12-18(13-15-20)8-6-7-11-21(22)26-16-19-9-4-3-5-10-19/h3-5,9-10,12-15H,6-8,11,16-17H2,1-2H3
InChIKeyXWDJBHALZQEENU-UHFFFAOYSA-N
MW390.42 g/mol
LogP5.13
Rot. Bonds11

About benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate

benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate (PubChem CID 57030534) has the molecular formula C21H27O5P and a molecular weight of 390.42 g/mol. Its IUPAC name is benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate
PubChem CID57030534
Molecular FormulaC21H27O5P
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Namebenzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate
SMILESCOP(=O)(Cc1ccc(CCCCC(=O)OCc2ccccc2)cc1)OC
InChIInChI=1S/C21H27O5P/c1-24-27(23,25-2)17-20-14-12-18(13-15-20)8-6-7-11-21(22)26-16-19-9-4-3-5-10-19/h3-5,9-10,12-15H,6-8,11,16-17H2,1-2H3
InChIKeyXWDJBHALZQEENU-UHFFFAOYSA-N
XLogP5.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-phenylbutanoate
CID 11961623
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
(4-ethenylphenyl)methyl 5-phenylpentanoate
CID 102362530
4-(4-oxo-4-phenylmethoxybutyl)benzoic acid
CID 101218136
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl 4-[[dimethyl(4-phenylbutyl)silyl]oxy-dimethylsilyl]butanoate
CID 140798885
benzyl 5-hydroxypentanoate
CID 19788674
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
azane;benzyl 3-phenylpropanoate
CID 175136325
1-dimethoxyphosphoryl-5-phenylpentan-1-one
CID 118861235

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate?
The IUPAC name of benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate (CID 57030534) is benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate.
What is the SMILES notation for benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate?
The canonical SMILES for benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate is COP(=O)(Cc1ccc(CCCCC(=O)OCc2ccccc2)cc1)OC.
What is the InChIKey of benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate?
The InChIKey is XWDJBHALZQEENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O5P/c1-24-27(23,25-2)17-20-14-12-18(13-15-20)8-6-7-11-21(22)26-16-19-9-4-3-5-10-19/h3-5,9-10,12-15H,6-8,11,16-17H2,1-2H3.
What are the key properties of benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate?
benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate has a molecular weight of 390.42 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate is sourced from PubChem (CID 57030534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).