[(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone

C29H27O2P — CID 140551134

IUPAC[(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone
SMILESCc1c(Cc2ccccc2)cc(P(=O)(C(=O)c2ccccc2)c2ccccc2)c(C)c1C
InChIInChI=1S/C29H27O2P/c1-21-22(2)26(19-24-13-7-4-8-14-24)20-28(23(21)3)32(31,27-17-11-6-12-18-27)29(30)25-15-9-5-10-16-25/h4-18,20H,19H2,1-3H3
InChIKeyWSOAMPDAKNBTOH-UHFFFAOYSA-N
MW438.51 g/mol
LogP6.36
Rot. Bonds6

About [(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone

[(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone (PubChem CID 140551134) has the molecular formula C29H27O2P and a molecular weight of 438.51 g/mol. Its IUPAC name is [(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone.

Molecular Properties

Compound Name[(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone
PubChem CID140551134
Molecular FormulaC29H27O2P
Molecular Weight438.51 g/mol
Exact Mass438.17
IUPAC Name[(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone
SMILESCc1c(Cc2ccccc2)cc(P(=O)(C(=O)c2ccccc2)c2ccccc2)c(C)c1C
InChIInChI=1S/C29H27O2P/c1-21-22(2)26(19-24-13-7-4-8-14-24)20-28(23(21)3)32(31,27-17-11-6-12-18-27)29(30)25-15-9-5-10-16-25/h4-18,20H,19H2,1-3H3
InChIKeyWSOAMPDAKNBTOH-UHFFFAOYSA-N
XLogP6.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone?
The IUPAC name of [(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone (CID 140551134) is [(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone.
What is the SMILES notation for [(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone?
The canonical SMILES for [(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone is Cc1c(Cc2ccccc2)cc(P(=O)(C(=O)c2ccccc2)c2ccccc2)c(C)c1C.
What is the InChIKey of [(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone?
The InChIKey is WSOAMPDAKNBTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27O2P/c1-21-22(2)26(19-24-13-7-4-8-14-24)20-28(23(21)3)32(31,27-17-11-6-12-18-27)29(30)25-15-9-5-10-16-25/h4-18,20H,19H2,1-3H3.
What are the key properties of [(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone?
[(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone has a molecular weight of 438.51 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone is sourced from PubChem (CID 140551134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).