benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate

C24H23O4P — CID 151111199

IUPACbenzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate
SMILESCc1cccc(C)c1C(=O)P(=O)(CC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H23O4P/c1-18-10-9-11-19(2)23(18)24(26)29(27,21-14-7-4-8-15-21)17-22(25)28-16-20-12-5-3-6-13-20/h3-15H,16-17H2,1-2H3
InChIKeyMQDZITCMWLQXQQ-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.88
Rot. Bonds7

About benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate

benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate (PubChem CID 151111199) has the molecular formula C24H23O4P and a molecular weight of 406.42 g/mol. Its IUPAC name is benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate
PubChem CID151111199
Molecular FormulaC24H23O4P
Molecular Weight406.42 g/mol
Exact Mass406.13
IUPAC Namebenzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate
SMILESCc1cccc(C)c1C(=O)P(=O)(CC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H23O4P/c1-18-10-9-11-19(2)23(18)24(26)29(27,21-14-7-4-8-15-21)17-22(25)28-16-20-12-5-3-6-13-20/h3-15H,16-17H2,1-2H3
InChIKeyMQDZITCMWLQXQQ-UHFFFAOYSA-N
XLogP4.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid
CID 21123143
(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone
CID 18514413
[(2,6-dimethylbenzoyl)-phenylphosphoryl]-(2,6-dimethylphenyl)methanone
CID 18400333
benzyl 2-bis(phenylmethoxy)phosphorylacetate
CID 87986424
dibenzylphosphoryl-(2,6-dimethylphenyl)methanone
CID 18400288
3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
CID 140521280
pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate
CID 172720574
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 3-hydroxybutanoate
CID 562226
propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate
CID 172747267
benzyl 2-dimethylphosphoryloxyacetate
CID 59427280
benzyl 2-(5-methylfuran-3-yl)acetate
CID 134443184

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate?
The IUPAC name of benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate (CID 151111199) is benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate.
What is the SMILES notation for benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate?
The canonical SMILES for benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate is Cc1cccc(C)c1C(=O)P(=O)(CC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate?
The InChIKey is MQDZITCMWLQXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23O4P/c1-18-10-9-11-19(2)23(18)24(26)29(27,21-14-7-4-8-15-21)17-22(25)28-16-20-12-5-3-6-13-20/h3-15H,16-17H2,1-2H3.
What are the key properties of benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate?
benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate has a molecular weight of 406.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate is sourced from PubChem (CID 151111199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).