tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate

C24H29O9P — CID 59218818

IUPACtert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate
SMILESCOc1cccc(OC)c1C(=O)P(=O)(CC(=O)OC(C)(C)C)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C24H29O9P/c1-24(2,3)33-19(25)14-34(28,22(26)20-15(29-4)10-8-11-16(20)30-5)23(27)21-17(31-6)12-9-13-18(21)32-7/h8-13H,14H2,1-7H3
InChIKeyPBVJQGUBJHQDTL-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.41
Rot. Bonds10

About tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate

tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate (PubChem CID 59218818) has the molecular formula C24H29O9P and a molecular weight of 492.46 g/mol. Its IUPAC name is tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate.

Molecular Properties

Compound Nametert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate
PubChem CID59218818
Molecular FormulaC24H29O9P
Molecular Weight492.46 g/mol
Exact Mass492.15
IUPAC Nametert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate
SMILESCOc1cccc(OC)c1C(=O)P(=O)(CC(=O)OC(C)(C)C)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C24H29O9P/c1-24(2,3)33-19(25)14-34(28,22(26)20-15(29-4)10-8-11-16(20)30-5)23(27)21-17(31-6)12-9-13-18(21)32-7/h8-13H,14H2,1-7H3
InChIKeyPBVJQGUBJHQDTL-UHFFFAOYSA-N
XLogP4.41
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid
CID 66769792
[(2,6-dimethoxybenzoyl)-[(2S)-2,4,4-trimethylpentyl]phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 26967458
tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281
tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone
CID 54513060
[tert-butyl(cyclohexyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 22183998
[(2,6-dimethoxybenzoyl)-(6-methylheptyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 18783616
[(2-ethoxy-6-methoxybenzoyl)-(2-methylpropyl)phosphoryl]-(2-ethoxy-6-methoxyphenyl)methanone
CID 86171400
[butyl(propyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 22183630
tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate
CID 125467754
[(2-methoxy-6-methylbenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2-methoxy-6-methylphenyl)methanone
CID 164973475
2-[7-bis(2,6-dimethoxybenzoyl)phosphorylheptyl]-1,3-bis(2,6-dimethoxyphenyl)propane-1,3-dione
CID 172732172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate?
The IUPAC name of tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate (CID 59218818) is tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate.
What is the SMILES notation for tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate?
The canonical SMILES for tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate is COc1cccc(OC)c1C(=O)P(=O)(CC(=O)OC(C)(C)C)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate?
The InChIKey is PBVJQGUBJHQDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29O9P/c1-24(2,3)33-19(25)14-34(28,22(26)20-15(29-4)10-8-11-16(20)30-5)23(27)21-17(31-6)12-9-13-18(21)32-7/h8-13H,14H2,1-7H3.
What are the key properties of tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate?
tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate has a molecular weight of 492.46 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate is sourced from PubChem (CID 59218818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).