(3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid

C18H21O3P — CID 175778832

IUPAC(3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid
SMILESCCc1c(C)cc(C)c(C(=O)P(=O)(O)c2ccccc2)c1C
InChIInChI=1S/C18H21O3P/c1-5-16-12(2)11-13(3)17(14(16)4)18(19)22(20,21)15-9-7-6-8-10-15/h6-11H,5H2,1-4H3,(H,20,21)
InChIKeyNEDFEWGRRWEISU-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.91
Rot. Bonds4

About (3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid

(3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid (PubChem CID 175778832) has the molecular formula C18H21O3P and a molecular weight of 316.34 g/mol. Its IUPAC name is (3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid.

Molecular Properties

Compound Name(3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid
PubChem CID175778832
Molecular FormulaC18H21O3P
Molecular Weight316.34 g/mol
Exact Mass316.12
IUPAC Name(3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid
SMILESCCc1c(C)cc(C)c(C(=O)P(=O)(O)c2ccccc2)c1C
InChIInChI=1S/C18H21O3P/c1-5-16-12(2)11-13(3)17(14(16)4)18(19)22(20,21)15-9-7-6-8-10-15/h6-11H,5H2,1-4H3,(H,20,21)
InChIKeyNEDFEWGRRWEISU-UHFFFAOYSA-N
XLogP3.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,5-diethyl-2,4,6-trimethylphenyl)-diphenylphosphorylmethanone
CID 142409152
[phenyl-[2,4,6-trimethyl-3-[[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl]benzoyl]phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 123284449
(3-ethyl-2,4,6-trimethylphenyl)-phenylphosphanylmethanone
CID 174960261
[(2,3,4,5,6-pentamethylbenzoyl)-phenylphosphoryl]-(2,3,4,6-tetramethylphenyl)methanone
CID 18514326
[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]-phenylmethanone
CID 118237088
1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one
CID 163214038
(4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone
CID 18513883
[3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid
CID 178174312
2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone
CID 140903554
2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
CID 138551163
(4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid
CID 155257563
N-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-ethoxyacetamide
CID 177063113

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid?
The IUPAC name of (3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid (CID 175778832) is (3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid.
What is the SMILES notation for (3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid?
The canonical SMILES for (3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid is CCc1c(C)cc(C)c(C(=O)P(=O)(O)c2ccccc2)c1C.
What is the InChIKey of (3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid?
The InChIKey is NEDFEWGRRWEISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O3P/c1-5-16-12(2)11-13(3)17(14(16)4)18(19)22(20,21)15-9-7-6-8-10-15/h6-11H,5H2,1-4H3,(H,20,21).
What are the key properties of (3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid?
(3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid has a molecular weight of 316.34 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid is sourced from PubChem (CID 175778832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).