(2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium

C38H40O6P+ — CID 172770545

IUPAC(2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium
SMILESCOc1cccc(OC)c1C(=O)[P+](=O)CC(c1ccccc1)C(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C38H40O6P/c1-22-17-24(3)32(25(4)18-22)36(39)34(37(40)33-26(5)19-23(2)20-27(33)6)29(28-13-10-9-11-14-28)21-45(42)38(41)35-30(43-7)15-12-16-31(35)44-8/h9-20,29,34H,21H2,1-8H3/q+1
InChIKeyHQKXUFYHOWLUHL-UHFFFAOYSA-N
MW623.71 g/mol
LogP8.69
Rot. Bonds12

About (2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium

(2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium (PubChem CID 172770545) has the molecular formula C38H40O6P+ and a molecular weight of 623.71 g/mol. Its IUPAC name is (2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium.

Molecular Properties

Compound Name(2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium
PubChem CID172770545
Molecular FormulaC38H40O6P+
Molecular Weight623.71 g/mol
Exact Mass623.26
IUPAC Name(2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium
SMILESCOc1cccc(OC)c1C(=O)[P+](=O)CC(c1ccccc1)C(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C38H40O6P/c1-22-17-24(3)32(25(4)18-22)36(39)34(37(40)33-26(5)19-23(2)20-27(33)6)29(28-13-10-9-11-14-28)21-45(42)38(41)35-30(43-7)15-12-16-31(35)44-8/h9-20,29,34H,21H2,1-8H3/q+1
InChIKeyHQKXUFYHOWLUHL-UHFFFAOYSA-N
XLogP8.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium?
The IUPAC name of (2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium (CID 172770545) is (2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium.
What is the SMILES notation for (2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium?
The canonical SMILES for (2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium is COc1cccc(OC)c1C(=O)[P+](=O)CC(c1ccccc1)C(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of (2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium?
The InChIKey is HQKXUFYHOWLUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O6P/c1-22-17-24(3)32(25(4)18-22)36(39)34(37(40)33-26(5)19-23(2)20-27(33)6)29(28-13-10-9-11-14-28)21-45(42)38(41)35-30(43-7)15-12-16-31(35)44-8/h9-20,29,34H,21H2,1-8H3/q+1.
What are the key properties of (2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium?
(2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium has a molecular weight of 623.71 g/mol, XLogP of 8.69, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxybenzoyl)-oxo-[4-oxo-2-phenyl-3-(2,4,6-trimethylbenzoyl)-4-(2,4,6-trimethylphenyl)butyl]phosphanium is sourced from PubChem (CID 172770545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).