[4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid

C20H27O3P — CID 87175618

IUPAC[4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid
SMILESCCCCc1ccc(Cc2ccc(CP(=O)(O)OCC)cc2)cc1
InChIInChI=1S/C20H27O3P/c1-3-5-6-17-7-9-18(10-8-17)15-19-11-13-20(14-12-19)16-24(21,22)23-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,21,22)
InChIKeyMEIKLVLBWBGUPF-UHFFFAOYSA-N
MW346.41 g/mol
LogP5.34
Rot. Bonds9

About [4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid

[4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid (PubChem CID 87175618) has the molecular formula C20H27O3P and a molecular weight of 346.41 g/mol. Its IUPAC name is [4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name[4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid
PubChem CID87175618
Molecular FormulaC20H27O3P
Molecular Weight346.41 g/mol
Exact Mass346.17
IUPAC Name[4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid
SMILESCCCCc1ccc(Cc2ccc(CP(=O)(O)OCC)cc2)cc1
InChIInChI=1S/C20H27O3P/c1-3-5-6-17-7-9-18(10-8-17)15-19-11-13-20(14-12-19)16-24(21,22)23-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,21,22)
InChIKeyMEIKLVLBWBGUPF-UHFFFAOYSA-N
XLogP5.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethoxy-[[4-[[4-(hydroxymethoxy)phenyl]methyl]phenyl]methyl]phosphinic acid
CID 87671559
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
(3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid
CID 56611232
1,4-bis[(4-butylphenyl)methyl]benzene;ethane
CID 91530011
[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87759641
ethoxy-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]methyl]phosphinic acid
CID 87175840
diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene
CID 174791343
benzyl(octoxy)phosphinic acid
CID 57273466
(4-pentadecylphenyl)phosphonic acid
CID 68995736
tris(4-nonylphenol);phosphoric acid
CID 71361187
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347

Frequently Asked Questions

What is the IUPAC name of [4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid?
The IUPAC name of [4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid (CID 87175618) is [4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid.
What is the SMILES notation for [4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid?
The canonical SMILES for [4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid is CCCCc1ccc(Cc2ccc(CP(=O)(O)OCC)cc2)cc1.
What is the InChIKey of [4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid?
The InChIKey is MEIKLVLBWBGUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O3P/c1-3-5-6-17-7-9-18(10-8-17)15-19-11-13-20(14-12-19)16-24(21,22)23-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,21,22).
What are the key properties of [4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid?
[4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid has a molecular weight of 346.41 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid is sourced from PubChem (CID 87175618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).