phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid

C21H21O3P — CID 141076733

IUPACphenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid
SMILESCc1ccc(-c2ccc(P(=O)(O)Oc3ccccc3)cc2)c(C)c1C
InChIInChI=1S/C21H21O3P/c1-15-9-14-21(17(3)16(15)2)18-10-12-20(13-11-18)25(22,23)24-19-7-5-4-6-8-19/h4-14H,1-3H3,(H,22,23)
InChIKeyYCONAOBWVSFGDJ-UHFFFAOYSA-N
MW352.37 g/mol
LogP5.17
Rot. Bonds4

About phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid

phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid (PubChem CID 141076733) has the molecular formula C21H21O3P and a molecular weight of 352.37 g/mol. Its IUPAC name is phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid.

Molecular Properties

Compound Namephenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid
PubChem CID141076733
Molecular FormulaC21H21O3P
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Namephenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid
SMILESCc1ccc(-c2ccc(P(=O)(O)Oc3ccccc3)cc2)c(C)c1C
InChIInChI=1S/C21H21O3P/c1-15-9-14-21(17(3)16(15)2)18-10-12-20(13-11-18)25(22,23)24-19-7-5-4-6-8-19/h4-14H,1-3H3,(H,22,23)
InChIKeyYCONAOBWVSFGDJ-UHFFFAOYSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.37
LogP ≤ 55.17
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(phenyl)phosphinic acid;phosphenous acid
CID 174870906
[4-(2-methylphenyl)phenyl] phenyl hydrogen phosphate
CID 140973737
[4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid
CID 141245968
(4-methylphenyl)-(4-methyl-2-phenylphenoxy)phosphinic acid
CID 87624270
[hydroxy(phenoxy)phosphoryl]oxidanium
CID 102269872
[4-(2-methylphenyl)phenyl] dihydrogen phosphate
CID 141033820
phenoxy-(4-prop-2-enylphenyl)phosphinic acid
CID 141245969
but-1-enylphosphonic acid;phenoxy(phenyl)phosphinic acid
CID 175892525
[hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate
CID 87480708
1-(4-bromophenyl)-2,3,4-trimethylbenzene
CID 174839809
2,3-dimethyl-4-phenylphenol
CID 57091246
(N-(2,3-dimethyl-6-phenylphenyl)anilino)phosphonic acid
CID 70179461

Frequently Asked Questions

What is the IUPAC name of phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid?
The IUPAC name of phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid (CID 141076733) is phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid.
What is the SMILES notation for phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid?
The canonical SMILES for phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid is Cc1ccc(-c2ccc(P(=O)(O)Oc3ccccc3)cc2)c(C)c1C.
What is the InChIKey of phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid?
The InChIKey is YCONAOBWVSFGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O3P/c1-15-9-14-21(17(3)16(15)2)18-10-12-20(13-11-18)25(22,23)24-19-7-5-4-6-8-19/h4-14H,1-3H3,(H,22,23).
What are the key properties of phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid?
phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid has a molecular weight of 352.37 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxy-[4-(2,3,4-trimethylphenyl)phenyl]phosphinic acid is sourced from PubChem (CID 141076733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).