ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate

C24H29O4P — CID 59218781

IUPACethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate
SMILESCCOC(=O)CP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H29O4P/c1-8-28-20(25)13-29(23(26)21-16(4)9-14(2)10-17(21)5)24(27)22-18(6)11-15(3)12-19(22)7/h9-12H,8,13H2,1-7H3
InChIKeyVNQRHPNCHONILK-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.56
Rot. Bonds7

About ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate

ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate (PubChem CID 59218781) has the molecular formula C24H29O4P and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate.

Molecular Properties

Compound Nameethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate
PubChem CID59218781
Molecular FormulaC24H29O4P
Molecular Weight412.47 g/mol
Exact Mass412.18
IUPAC Nameethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate
SMILESCCOC(=O)CP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H29O4P/c1-8-28-20(25)13-29(23(26)21-16(4)9-14(2)10-17(21)5)24(27)22-18(6)11-15(3)12-19(22)7/h9-12H,8,13H2,1-7H3
InChIKeyVNQRHPNCHONILK-UHFFFAOYSA-N
XLogP5.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate?
The IUPAC name of ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate (CID 59218781) is ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate.
What is the SMILES notation for ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate?
The canonical SMILES for ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate is CCOC(=O)CP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate?
The InChIKey is VNQRHPNCHONILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29O4P/c1-8-28-20(25)13-29(23(26)21-16(4)9-14(2)10-17(21)5)24(27)22-18(6)11-15(3)12-19(22)7/h9-12H,8,13H2,1-7H3.
What are the key properties of ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate?
ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate has a molecular weight of 412.47 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylacetate is sourced from PubChem (CID 59218781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).