3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate

C25H31O4P — CID 59218788

IUPAC3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate
SMILESCC(=O)OCCCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C25H31O4P/c1-15-11-17(3)22(18(4)12-15)24(27)30(10-8-9-29-21(7)26)25(28)23-19(5)13-16(2)14-20(23)6/h11-14H,8-10H2,1-7H3
InChIKeyWRLQPZTXWISBSY-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.95
Rot. Bonds8

About 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate

3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate (PubChem CID 59218788) has the molecular formula C25H31O4P and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate.

Molecular Properties

Compound Name3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate
PubChem CID59218788
Molecular FormulaC25H31O4P
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate
SMILESCC(=O)OCCCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C25H31O4P/c1-15-11-17(3)22(18(4)12-15)24(27)30(10-8-9-29-21(7)26)25(28)23-19(5)13-16(2)14-20(23)6/h11-14H,8-10H2,1-7H3
InChIKeyWRLQPZTXWISBSY-UHFFFAOYSA-N
XLogP5.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate?
The IUPAC name of 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate (CID 59218788) is 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate.
What is the SMILES notation for 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate?
The canonical SMILES for 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate is CC(=O)OCCCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate?
The InChIKey is WRLQPZTXWISBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31O4P/c1-15-11-17(3)22(18(4)12-15)24(27)30(10-8-9-29-21(7)26)25(28)23-19(5)13-16(2)14-20(23)6/h11-14H,8-10H2,1-7H3.
What are the key properties of 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate?
3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate has a molecular weight of 426.49 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropyl acetate is sourced from PubChem (CID 59218788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).