4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate

C22H27O8P — CID 139925277

IUPAC4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate
SMILESO=C(OCCCCOP(=O)(O)OCCCCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27O8P/c23-21(19-11-3-1-4-12-19)27-15-7-9-17-29-31(25,26)30-18-10-8-16-28-22(24)20-13-5-2-6-14-20/h1-6,11-14H,7-10,15-18H2,(H,25,26)
InChIKeyNUCQTVADVNETRY-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.39
Rot. Bonds14

About 4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate

4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate (PubChem CID 139925277) has the molecular formula C22H27O8P and a molecular weight of 450.42 g/mol. Its IUPAC name is 4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate.

Molecular Properties

Compound Name4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate
PubChem CID139925277
Molecular FormulaC22H27O8P
Molecular Weight450.42 g/mol
Exact Mass450.14
IUPAC Name4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate
SMILESO=C(OCCCCOP(=O)(O)OCCCCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27O8P/c23-21(19-11-3-1-4-12-19)27-15-7-9-17-29-31(25,26)30-18-10-8-16-28-22(24)20-13-5-2-6-14-20/h1-6,11-14H,7-10,15-18H2,(H,25,26)
InChIKeyNUCQTVADVNETRY-UHFFFAOYSA-N
XLogP4.39
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 101266594
7-phosphonooxyheptyl benzoate
CID 139925266
3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate
CID 10509935
5-oxopentyl benzoate
CID 569875
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
12-chlorododecyl benzoate
CID 89400525
(111C)butyl benzoate
CID 11994383
CID 172820816
CID 172820816
1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate
CID 138530108
butyl benzoate;hexyl benzoate
CID 22163024

Frequently Asked Questions

What is the IUPAC name of 4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate?
The IUPAC name of 4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate (CID 139925277) is 4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate.
What is the SMILES notation for 4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate?
The canonical SMILES for 4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate is O=C(OCCCCOP(=O)(O)OCCCCOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate?
The InChIKey is NUCQTVADVNETRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27O8P/c23-21(19-11-3-1-4-12-19)27-15-7-9-17-29-31(25,26)30-18-10-8-16-28-22(24)20-13-5-2-6-14-20/h1-6,11-14H,7-10,15-18H2,(H,25,26).
What are the key properties of 4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate?
4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate has a molecular weight of 450.42 g/mol, XLogP of 4.39, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate is sourced from PubChem (CID 139925277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).