(2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid

C20H23O4P — CID 87155059

IUPAC(2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid
SMILESCc1ccc(C(=O)P(=O)(O)Oc2ccccc2C2CCCCC2)cc1
InChIInChI=1S/C20H23O4P/c1-15-11-13-17(14-12-15)20(21)25(22,23)24-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,22,23)
InChIKeyLBKWQMZMLSUAQX-UHFFFAOYSA-N
MW358.37 g/mol
LogP5.45
Rot. Bonds5

About (2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid

(2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid (PubChem CID 87155059) has the molecular formula C20H23O4P and a molecular weight of 358.37 g/mol. Its IUPAC name is (2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid.

Molecular Properties

Compound Name(2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid
PubChem CID87155059
Molecular FormulaC20H23O4P
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Name(2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid
SMILESCc1ccc(C(=O)P(=O)(O)Oc2ccccc2C2CCCCC2)cc1
InChIInChI=1S/C20H23O4P/c1-15-11-13-17(14-12-15)20(21)25(22,23)24-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,22,23)
InChIKeyLBKWQMZMLSUAQX-UHFFFAOYSA-N
XLogP5.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.37
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid?
The IUPAC name of (2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid (CID 87155059) is (2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid.
What is the SMILES notation for (2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid?
The canonical SMILES for (2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid is Cc1ccc(C(=O)P(=O)(O)Oc2ccccc2C2CCCCC2)cc1.
What is the InChIKey of (2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid?
The InChIKey is LBKWQMZMLSUAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23O4P/c1-15-11-13-17(14-12-15)20(21)25(22,23)24-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,22,23).
What are the key properties of (2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid?
(2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid has a molecular weight of 358.37 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexylphenoxy)-(4-methylbenzoyl)phosphinic acid is sourced from PubChem (CID 87155059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).