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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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).