2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione

C21H23O3P — CID 22735025

IUPAC2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
SMILESCc1cc(C)c(C(=O)C(P=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C21H23O3P/c1-11-7-13(3)17(14(4)8-11)19(22)21(25-24)20(23)18-15(5)9-12(2)10-16(18)6/h7-10,21H,1-6H3
InChIKeyLSTMOURRRRIIDV-UHFFFAOYSA-N
MW354.39 g/mol
LogP5.26
Rot. Bonds5

About 2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione

2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione (PubChem CID 22735025) has the molecular formula C21H23O3P and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
PubChem CID22735025
Molecular FormulaC21H23O3P
Molecular Weight354.39 g/mol
Exact Mass354.14
IUPAC Name2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
SMILESCc1cc(C)c(C(=O)C(P=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C21H23O3P/c1-11-7-13(3)17(14(4)8-11)19(22)21(25-24)20(23)18-15(5)9-12(2)10-16(18)6/h7-10,21H,1-6H3
InChIKeyLSTMOURRRRIIDV-UHFFFAOYSA-N
XLogP5.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.39
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-1-(2,4,6-trimethylphenyl)ethanone
CID 103513549
(2R)-2-amino-1-(2,4,6-trimethylphenyl)propan-1-one
CID 868051
2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
CID 141040043
1,2-bis(2,4,6-trimethylphenyl)propan-1-one
CID 14636852
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
3-amino-2-hydroxy-1-(2,4,6-trimethylphenyl)propan-1-one
CID 116826580
trihydroxy-(2,4,6-trimethylbenzoyl)phosphanium
CID 159688001
2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one
CID 82121115
1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
CID 140911137
CID 140911137
2-ethyl-4-methyl-1-(2,4,6-trimethylphenyl)pentan-1-one
CID 174440509

Frequently Asked Questions

What is the IUPAC name of 2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione?
The IUPAC name of 2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione (CID 22735025) is 2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione.
What is the SMILES notation for 2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione?
The canonical SMILES for 2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione is Cc1cc(C)c(C(=O)C(P=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione?
The InChIKey is LSTMOURRRRIIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23O3P/c1-11-7-13(3)17(14(4)8-11)19(22)21(25-24)20(23)18-15(5)9-12(2)10-16(18)6/h7-10,21H,1-6H3.
What are the key properties of 2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione?
2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione has a molecular weight of 354.39 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione is sourced from PubChem (CID 22735025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).