2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone

C28H28ClO4P — CID 140903554

About 2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone

2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone (PubChem CID 140903554) has the molecular formula C28H28ClO4P and a molecular weight of 494.96 g/mol. Its IUPAC name is 2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone
• PubChem CID: 140903554
• Molecular Formula: C28H28ClO4P
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.14
• IUPAC Name: 2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone
• SMILES: Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)c(C(=O)CCl)c2C)c2ccccc2)c(C)c1
• InChI: InChI=1S/C28H28ClO4P/c1-16-12-17(2)24(18(3)13-16)27(31)34(33,22-10-8-7-9-11-22)28(32)26-20(5)14-19(4)25(21(26)6)23(30)15-29/h7-14H,15H2,1-6H3
• InChIKey: AOPGGSRFVPXEMI-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 68.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.96
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone?

The IUPAC name of 2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone (CID 140903554) is 2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone.

What is the SMILES notation for 2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone?

The canonical SMILES for 2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone is Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)c(C(=O)CCl)c2C)c2ccccc2)c(C)c1.

What is the InChIKey of 2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone?

The InChIKey is AOPGGSRFVPXEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClO4P/c1-16-12-17(2)24(18(3)13-16)27(31)34(33,22-10-8-7-9-11-22)28(32)26-20(5)14-19(4)25(21(26)6)23(30)15-29/h7-14H,15H2,1-6H3.

What are the key properties of 2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone?

2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone has a molecular weight of 494.96 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone is sourced from PubChem (CID 140903554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).