benzyl-(4-nonoxybenzoyl)oxyphosphinic acid

C23H31O5P — CID 139959872

IUPACbenzyl-(4-nonoxybenzoyl)oxyphosphinic acid
SMILESCCCCCCCCCOc1ccc(C(=O)OP(=O)(O)Cc2ccccc2)cc1
InChIInChI=1S/C23H31O5P/c1-2-3-4-5-6-7-11-18-27-22-16-14-21(15-17-22)23(24)28-29(25,26)19-20-12-9-8-10-13-20/h8-10,12-17H,2-7,11,18-19H2,1H3,(H,25,26)
InChIKeyIBDDLOALLDPNNR-UHFFFAOYSA-N
MW418.47 g/mol
LogP6.36
Rot. Bonds13

About benzyl-(4-nonoxybenzoyl)oxyphosphinic acid

benzyl-(4-nonoxybenzoyl)oxyphosphinic acid (PubChem CID 139959872) has the molecular formula C23H31O5P and a molecular weight of 418.47 g/mol. Its IUPAC name is benzyl-(4-nonoxybenzoyl)oxyphosphinic acid.

Molecular Properties

Compound Namebenzyl-(4-nonoxybenzoyl)oxyphosphinic acid
PubChem CID139959872
Molecular FormulaC23H31O5P
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Namebenzyl-(4-nonoxybenzoyl)oxyphosphinic acid
SMILESCCCCCCCCCOc1ccc(C(=O)OP(=O)(O)Cc2ccccc2)cc1
InChIInChI=1S/C23H31O5P/c1-2-3-4-5-6-7-11-18-27-22-16-14-21(15-17-22)23(24)28-29(25,26)19-20-12-9-8-10-13-20/h8-10,12-17H,2-7,11,18-19H2,1H3,(H,25,26)
InChIKeyIBDDLOALLDPNNR-UHFFFAOYSA-N
XLogP6.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

benzyl-(4-butoxybenzoyl)oxyphosphinic acid
CID 139959869
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
4-hexoxy-N'-[4-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4952932

Frequently Asked Questions

What is the IUPAC name of benzyl-(4-nonoxybenzoyl)oxyphosphinic acid?
The IUPAC name of benzyl-(4-nonoxybenzoyl)oxyphosphinic acid (CID 139959872) is benzyl-(4-nonoxybenzoyl)oxyphosphinic acid.
What is the SMILES notation for benzyl-(4-nonoxybenzoyl)oxyphosphinic acid?
The canonical SMILES for benzyl-(4-nonoxybenzoyl)oxyphosphinic acid is CCCCCCCCCOc1ccc(C(=O)OP(=O)(O)Cc2ccccc2)cc1.
What is the InChIKey of benzyl-(4-nonoxybenzoyl)oxyphosphinic acid?
The InChIKey is IBDDLOALLDPNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31O5P/c1-2-3-4-5-6-7-11-18-27-22-16-14-21(15-17-22)23(24)28-29(25,26)19-20-12-9-8-10-13-20/h8-10,12-17H,2-7,11,18-19H2,1H3,(H,25,26).
What are the key properties of benzyl-(4-nonoxybenzoyl)oxyphosphinic acid?
benzyl-(4-nonoxybenzoyl)oxyphosphinic acid has a molecular weight of 418.47 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4-nonoxybenzoyl)oxyphosphinic acid is sourced from PubChem (CID 139959872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).