benzyl-(4-butoxybenzoyl)oxyphosphinic acid

C18H21O5P — CID 139959869

IUPACbenzyl-(4-butoxybenzoyl)oxyphosphinic acid
SMILESCCCCOc1ccc(C(=O)OP(=O)(O)Cc2ccccc2)cc1
InChIInChI=1S/C18H21O5P/c1-2-3-13-22-17-11-9-16(10-12-17)18(19)23-24(20,21)14-15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H,20,21)
InChIKeyWBCUYDRUFDTOJN-UHFFFAOYSA-N
MW348.33 g/mol
LogP4.41
Rot. Bonds8

About benzyl-(4-butoxybenzoyl)oxyphosphinic acid

benzyl-(4-butoxybenzoyl)oxyphosphinic acid (PubChem CID 139959869) has the molecular formula C18H21O5P and a molecular weight of 348.33 g/mol. Its IUPAC name is benzyl-(4-butoxybenzoyl)oxyphosphinic acid.

Molecular Properties

Compound Namebenzyl-(4-butoxybenzoyl)oxyphosphinic acid
PubChem CID139959869
Molecular FormulaC18H21O5P
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Namebenzyl-(4-butoxybenzoyl)oxyphosphinic acid
SMILESCCCCOc1ccc(C(=O)OP(=O)(O)Cc2ccccc2)cc1
InChIInChI=1S/C18H21O5P/c1-2-3-13-22-17-11-9-16(10-12-17)18(19)23-24(20,21)14-15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H,20,21)
InChIKeyWBCUYDRUFDTOJN-UHFFFAOYSA-N
XLogP4.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 54.41
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-nonoxybenzoyl)oxyphosphinic acid
CID 139959872
acetic acid;butoxybenzene
CID 162338086
[butoxy(phenoxymethyl)phosphoryl]methylbenzene
CID 140978848
propyl 4-butoxybenzoate
CID 43389566
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
4-hexoxy-N'-[4-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4952932

Frequently Asked Questions

What is the IUPAC name of benzyl-(4-butoxybenzoyl)oxyphosphinic acid?
The IUPAC name of benzyl-(4-butoxybenzoyl)oxyphosphinic acid (CID 139959869) is benzyl-(4-butoxybenzoyl)oxyphosphinic acid.
What is the SMILES notation for benzyl-(4-butoxybenzoyl)oxyphosphinic acid?
The canonical SMILES for benzyl-(4-butoxybenzoyl)oxyphosphinic acid is CCCCOc1ccc(C(=O)OP(=O)(O)Cc2ccccc2)cc1.
What is the InChIKey of benzyl-(4-butoxybenzoyl)oxyphosphinic acid?
The InChIKey is WBCUYDRUFDTOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O5P/c1-2-3-13-22-17-11-9-16(10-12-17)18(19)23-24(20,21)14-15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H,20,21).
What are the key properties of benzyl-(4-butoxybenzoyl)oxyphosphinic acid?
benzyl-(4-butoxybenzoyl)oxyphosphinic acid has a molecular weight of 348.33 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4-butoxybenzoyl)oxyphosphinic acid is sourced from PubChem (CID 139959869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).