[(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'}

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Related Compounds

diphenylphosphoryl-(3-methylphenyl)methanone
CID 57182272
(4-tert-butylphenyl)-diphenylphosphorylmethanone
CID 21464702
5-benzyl-3,4-dimethylbenzene-1,2-diol
CID 163756803
diphenylphosphoryl(phenyl)methanone;2-hydroxy-2-phenyl-1-(2,4,6-trimethylphenyl)ethanone
CID 175015018
(3,5-diethyl-2,4,6-trimethylphenyl)-diphenylphosphorylmethanone
CID 142409152
[(2,3-dimethoxyphenyl)-phenylphosphoryl]-phenylmethanone
CID 150140511
[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
CID 88978120
(3-benzoyl-5-benzylphenyl)-phenylmethanone
CID 13496348
diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone
CID 146633194
bis(4-methylphenyl)phosphoryl-(4-methylphenyl)methanone
CID 154663446
3-benzyl-4-methyl-5-propanoylbenzoic acid
CID 101451110
3-benzyl-4-methylbenzoic acid
CID 22349488

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).