[4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid

C22H23O3P — CID 141245968

IUPAC[4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid
SMILESCCCCc1ccc(-c2ccc(P(=O)(O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C22H23O3P/c1-2-3-7-18-10-12-19(13-11-18)20-14-16-22(17-15-20)26(23,24)25-21-8-5-4-6-9-21/h4-6,8-17H,2-3,7H2,1H3,(H,23,24)
InChIKeyNNEKRGIFFPFSSP-UHFFFAOYSA-N
MW366.40 g/mol
LogP5.59
Rot. Bonds7

About [4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid

[4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid (PubChem CID 141245968) has the molecular formula C22H23O3P and a molecular weight of 366.40 g/mol. Its IUPAC name is [4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid.

Molecular Properties

Compound Name[4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid
PubChem CID141245968
Molecular FormulaC22H23O3P
Molecular Weight366.40 g/mol
Exact Mass366.14
IUPAC Name[4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid
SMILESCCCCc1ccc(-c2ccc(P(=O)(O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C22H23O3P/c1-2-3-7-18-10-12-19(13-11-18)20-14-16-22(17-15-20)26(23,24)25-21-8-5-4-6-9-21/h4-6,8-17H,2-3,7H2,1H3,(H,23,24)
InChIKeyNNEKRGIFFPFSSP-UHFFFAOYSA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.40
LogP ≤ 55.59
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

phenoxy-(4-prop-2-enylphenyl)phosphinic acid
CID 141245969
1-butyl-4-phenylbenzene;ethane
CID 143743409
1-diphenylphosphoryl-4-octylbenzene
CID 154968938
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
4-butyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 4296967
phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid
CID 141076733
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
phenoxy(phenyl)phosphinic acid;phosphenous acid
CID 174870906
1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate
CID 90869742
but-1-enylphosphonic acid;phenoxy(phenyl)phosphinic acid
CID 175892525
[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87759641

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid?
The IUPAC name of [4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid (CID 141245968) is [4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid.
What is the SMILES notation for [4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid?
The canonical SMILES for [4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid is CCCCc1ccc(-c2ccc(P(=O)(O)Oc3ccccc3)cc2)cc1.
What is the InChIKey of [4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid?
The InChIKey is NNEKRGIFFPFSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O3P/c1-2-3-7-18-10-12-19(13-11-18)20-14-16-22(17-15-20)26(23,24)25-21-8-5-4-6-9-21/h4-6,8-17H,2-3,7H2,1H3,(H,23,24).
What are the key properties of [4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid?
[4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid has a molecular weight of 366.40 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid is sourced from PubChem (CID 141245968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).