bis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate

C34H39O6P — CID 21401943

IUPACbis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate
SMILESCCCCOC(c1ccccc1)c1ccc(OP(=O)(O)Oc2ccc(C(OCCCC)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H39O6P/c1-3-5-25-37-33(27-13-9-7-10-14-27)29-17-21-31(22-18-29)39-41(35,36)40-32-23-19-30(20-24-32)34(38-26-6-4-2)28-15-11-8-12-16-28/h7-24,33-34H,3-6,25-26H2,1-2H3,(H,35,36)
InChIKeyLOMFVXAZLOADLJ-UHFFFAOYSA-N
MW574.65 g/mol
LogP9.06
Rot. Bonds16

About bis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate

bis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate (PubChem CID 21401943) has the molecular formula C34H39O6P and a molecular weight of 574.65 g/mol. Its IUPAC name is bis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate
PubChem CID21401943
Molecular FormulaC34H39O6P
Molecular Weight574.65 g/mol
Exact Mass574.25
IUPAC Namebis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate
SMILESCCCCOC(c1ccccc1)c1ccc(OP(=O)(O)Oc2ccc(C(OCCCC)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H39O6P/c1-3-5-25-37-33(27-13-9-7-10-14-27)29-17-21-31(22-18-29)39-41(35,36)40-32-23-19-30(20-24-32)34(38-26-6-4-2)28-15-11-8-12-16-28/h7-24,33-34H,3-6,25-26H2,1-2H3,(H,35,36)
InChIKeyLOMFVXAZLOADLJ-UHFFFAOYSA-N
XLogP9.06
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate
CID 23696466
[4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl hydrogen phosphate
CID 21410696
hexyl phenyl hydrogen phosphate
CID 66863526
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
(4-propan-2-ylphenyl) propyl hydrogen phosphate
CID 175182097
diphenyl hydrogen phosphate;hept-2-ene
CID 160671397
1-methyl-4-[phenyl(propoxy)methyl]benzene
CID 54382280
diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
2-[(4-methoxyphenyl)-phenylmethoxy]ethanol
CID 54566814
[hydroxy(phenoxy)phosphoryl] (2S)-2-amino-3-pentoxypropanoate
CID 91218628

Frequently Asked Questions

What is the IUPAC name of bis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate?
The IUPAC name of bis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate (CID 21401943) is bis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate.
What is the SMILES notation for bis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate?
The canonical SMILES for bis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate is CCCCOC(c1ccccc1)c1ccc(OP(=O)(O)Oc2ccc(C(OCCCC)c3ccccc3)cc2)cc1.
What is the InChIKey of bis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate?
The InChIKey is LOMFVXAZLOADLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39O6P/c1-3-5-25-37-33(27-13-9-7-10-14-27)29-17-21-31(22-18-29)39-41(35,36)40-32-23-19-30(20-24-32)34(38-26-6-4-2)28-15-11-8-12-16-28/h7-24,33-34H,3-6,25-26H2,1-2H3,(H,35,36).
What are the key properties of bis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate?
bis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate has a molecular weight of 574.65 g/mol, XLogP of 9.06, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[butoxy(phenyl)methyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 21401943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).