2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate

C24H28ClO5P — CID 140521276

IUPAC2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
SMILESCc1cc(C)c(C(=O)P(=O)(CC(=O)OCCCl)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C24H28ClO5P/c1-14-9-16(3)21(17(4)10-14)23(27)31(29,13-20(26)30-8-7-25)24(28)22-18(5)11-15(2)12-19(22)6/h9-12H,7-8,13H2,1-6H3
InChIKeyQSACCZLKDKJSPA-UHFFFAOYSA-N
MW462.91 g/mol
LogP5.66
Rot. Bonds8

About 2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate

2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate (PubChem CID 140521276) has the molecular formula C24H28ClO5P and a molecular weight of 462.91 g/mol. Its IUPAC name is 2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate.

Molecular Properties

Compound Name2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
PubChem CID140521276
Molecular FormulaC24H28ClO5P
Molecular Weight462.91 g/mol
Exact Mass462.14
IUPAC Name2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
SMILESCc1cc(C)c(C(=O)P(=O)(CC(=O)OCCCl)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C24H28ClO5P/c1-14-9-16(3)21(17(4)10-14)23(27)31(29,13-20(26)30-8-7-25)24(28)22-18(5)11-15(2)12-19(22)6/h9-12H,7-8,13H2,1-6H3
InChIKeyQSACCZLKDKJSPA-UHFFFAOYSA-N
XLogP5.66
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.91
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
CID 140521280
ethyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate
CID 66884379
methyl 4-bis(2,4,6-trimethylbenzoyl)phosphoryl-3-oxobutanoate
CID 66883972
[chloro-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 90240714
1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate
CID 91711580
[ethyl-(2,4,6-trimethoxybenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183748
lithium;hydride;(2,4,6-trimethylbenzoyl)phosphonic acid
CID 175208689
2-methylpropyl 2-[cyclohexyl-(2,4,6-trimethylbenzoyl)phosphoryl]acetate
CID 174387844
[2-(oxan-2-yloxy)ethyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 59218791
[(2-methylpropan-2-yl)oxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 125497314
3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate
CID 151707072
ethyl 3-bis(2,4,6-trimethylbenzoyl)phosphoryl-2-methylprop-2-enoate
CID 123855205

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate?
The IUPAC name of 2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate (CID 140521276) is 2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate.
What is the SMILES notation for 2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate?
The canonical SMILES for 2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate is Cc1cc(C)c(C(=O)P(=O)(CC(=O)OCCCl)C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate?
The InChIKey is QSACCZLKDKJSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClO5P/c1-14-9-16(3)21(17(4)10-14)23(27)31(29,13-20(26)30-8-7-25)24(28)22-18(5)11-15(2)12-19(22)6/h9-12H,7-8,13H2,1-6H3.
What are the key properties of 2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate?
2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate has a molecular weight of 462.91 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate is sourced from PubChem (CID 140521276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).