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

C25H31O4P — CID 59218778

IUPACethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate
SMILESCCOC(=O)C(C)P(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C25H31O4P/c1-9-29-23(26)20(8)30(24(27)21-16(4)10-14(2)11-17(21)5)25(28)22-18(6)12-15(3)13-19(22)7/h10-13,20H,9H2,1-8H3
InChIKeyKPADBFRCBSXMIH-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.95
Rot. Bonds7

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

ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate (PubChem CID 59218778) has the molecular formula C25H31O4P and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate.

Molecular Properties

Compound Nameethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate
PubChem CID59218778
Molecular FormulaC25H31O4P
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Nameethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate
SMILESCCOC(=O)C(C)P(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C25H31O4P/c1-9-29-23(26)20(8)30(24(27)21-16(4)10-14(2)11-17(21)5)25(28)22-18(6)12-15(3)13-19(22)7/h10-13,20H,9H2,1-8H3
InChIKeyKPADBFRCBSXMIH-UHFFFAOYSA-N
XLogP5.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.95
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)phosphanylpropanoate?
The IUPAC name of ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate (CID 59218778) is ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate.
What is the SMILES notation for ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate?
The canonical SMILES for ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate is CCOC(=O)C(C)P(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)phosphanylpropanoate?
The InChIKey is KPADBFRCBSXMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31O4P/c1-9-29-23(26)20(8)30(24(27)21-16(4)10-14(2)11-17(21)5)25(28)22-18(6)12-15(3)13-19(22)7/h10-13,20H,9H2,1-8H3.
What are the key properties of ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate?
ethyl 2-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate has a molecular weight of 426.49 g/mol, XLogP of 5.95, 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)phosphanylpropanoate is sourced from PubChem (CID 59218778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).