1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone

C22H21O2P — CID 174906691

IUPAC1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone
SMILESCc1ccc(C(=O)CP(=O)(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C22H21O2P/c1-17-13-14-19(15-18(17)2)22(23)16-25(24,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15H,16H2,1-2H3
InChIKeyCBSABUALYKYCMM-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.50
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone

1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone (PubChem CID 174906691) has the molecular formula C22H21O2P and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone
PubChem CID174906691
Molecular FormulaC22H21O2P
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone
SMILESCc1ccc(C(=O)CP(=O)(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C22H21O2P/c1-17-13-14-19(15-18(17)2)22(23)16-25(24,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15H,16H2,1-2H3
InChIKeyCBSABUALYKYCMM-UHFFFAOYSA-N
XLogP4.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone 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

1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292
1-(3,4-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]selanylethanone
CID 135086680
1-(3,4-dimethylphenyl)-2-(N-ethylanilino)ethanone
CID 21420264
1-diphenylphosphoryl-3,3-dimethylbutan-2-one
CID 2752007
1-(3,4-dimethylphenyl)but-3-yn-1-one
CID 114962056
1-(3,4-dimethylphenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]ethanone
CID 60650744
3,4-dimethyl-N-(4-phenyldiazenylphenyl)benzamide
CID 3466026
methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate
CID 55993616
N-[2-(3,4-dimethylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 82120675
N-benzhydryl-3,4-dimethylbenzamide
CID 1219840
N-[(5-benzoylthiophen-2-yl)methyl]-3,4-dimethylbenzamide
CID 90612882
4-amino-1-(3,4-dimethylphenyl)butan-1-one
CID 55267484

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone (CID 174906691) is 1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone is Cc1ccc(C(=O)CP(=O)(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone?
The InChIKey is CBSABUALYKYCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O2P/c1-17-13-14-19(15-18(17)2)22(23)16-25(24,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15H,16H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone?
1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone has a molecular weight of 348.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone is sourced from PubChem (CID 174906691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).