diphenylphosphoryl 4-tert-butylbenzoate

C23H23O3P — CID 150039694

IUPACdiphenylphosphoryl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23O3P/c1-23(2,3)19-16-14-18(15-17-19)22(24)26-27(25,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,1-3H3
InChIKeyDJADWDSGYIVSKU-UHFFFAOYSA-N
MW378.41 g/mol
LogP5.07
Rot. Bonds4

About diphenylphosphoryl 4-tert-butylbenzoate

diphenylphosphoryl 4-tert-butylbenzoate (PubChem CID 150039694) has the molecular formula C23H23O3P and a molecular weight of 378.41 g/mol. Its IUPAC name is diphenylphosphoryl 4-tert-butylbenzoate.

Molecular Properties

Compound Namediphenylphosphoryl 4-tert-butylbenzoate
PubChem CID150039694
Molecular FormulaC23H23O3P
Molecular Weight378.41 g/mol
Exact Mass378.14
IUPAC Namediphenylphosphoryl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23O3P/c1-23(2,3)19-16-14-18(15-17-19)22(24)26-27(25,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,1-3H3
InChIKeyDJADWDSGYIVSKU-UHFFFAOYSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze diphenylphosphoryl 4-tert-butylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-tert-butylphenyl)-diphenylphosphorylmethanone
CID 21464702
phenyl 4-tert-butylbenzoate
CID 733785
phosphono 4-tert-butylbenzenecarboperoxoate
CID 162716702
alumane;carboxy 4-tert-butylbenzoate
CID 174594858
(4-tert-butylbenzoyl) 2-methylbenzoate
CID 175426227
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
CID 2489555
4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
[(Z)-1-diphenylphosphoryloxyprop-1-enyl]benzene
CID 12869462
phenylsulfanylmethyl 4-tert-butylbenzoate
CID 102098413
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709

Frequently Asked Questions

What is the IUPAC name of diphenylphosphoryl 4-tert-butylbenzoate?
The IUPAC name of diphenylphosphoryl 4-tert-butylbenzoate (CID 150039694) is diphenylphosphoryl 4-tert-butylbenzoate.
What is the SMILES notation for diphenylphosphoryl 4-tert-butylbenzoate?
The canonical SMILES for diphenylphosphoryl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OP(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diphenylphosphoryl 4-tert-butylbenzoate?
The InChIKey is DJADWDSGYIVSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23O3P/c1-23(2,3)19-16-14-18(15-17-19)22(24)26-27(25,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,1-3H3.
What are the key properties of diphenylphosphoryl 4-tert-butylbenzoate?
diphenylphosphoryl 4-tert-butylbenzoate has a molecular weight of 378.41 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylphosphoryl 4-tert-butylbenzoate is sourced from PubChem (CID 150039694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).