[(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone

C25H24BrO5P — CID 70013466

IUPAC[(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone
SMILESCOc1ccc(Br)c(OC)c1P(=O)(C(=O)c1ccccc1)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C25H24BrO5P/c1-15-13-16(2)21(17(3)14-15)25(28)32(29,24(27)18-9-7-6-8-10-18)23-20(30-4)12-11-19(26)22(23)31-5/h6-14H,1-5H3
InChIKeyWBKYAWCNIKZCCN-UHFFFAOYSA-N
MW515.34 g/mol
LogP6.06
Rot. Bonds7

About [(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone

[(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone (PubChem CID 70013466) has the molecular formula C25H24BrO5P and a molecular weight of 515.34 g/mol. Its IUPAC name is [(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone.

Molecular Properties

Compound Name[(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone
PubChem CID70013466
Molecular FormulaC25H24BrO5P
Molecular Weight515.34 g/mol
Exact Mass514.05
IUPAC Name[(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone
SMILESCOc1ccc(Br)c(OC)c1P(=O)(C(=O)c1ccccc1)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C25H24BrO5P/c1-15-13-16(2)21(17(3)14-15)25(28)32(29,24(27)18-9-7-6-8-10-18)23-20(30-4)12-11-19(26)22(23)31-5/h6-14H,1-5H3
InChIKeyWBKYAWCNIKZCCN-UHFFFAOYSA-N
XLogP6.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.34
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene
CID 158614208
[2-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]-(2,6-dimethoxyphenyl)methanone
CID 158862858
(4-tert-butyl-2,6-dimethylphenyl)-[(3-chloro-2,6-dimethoxybenzoyl)-phenylphosphoryl]methanone
CID 70014948
[(2,4-dimethylphenoxy)-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 18983505
[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methanone
CID 21343895
(3-bromo-2-methoxy-6-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 18185404
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
[benzoyl(ethyl)phosphoryl]-phenylmethanone;[(2,6-dimethoxybenzoyl)-ethylphosphoryl]-(2,6-dimethoxyphenyl)methanone;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone;1-[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]propan-1-one;[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 161355770
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
6-bromo-2,3-dimethoxybenzoic acid
CID 11054430

Frequently Asked Questions

What is the IUPAC name of [(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone?
The IUPAC name of [(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone (CID 70013466) is [(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone.
What is the SMILES notation for [(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone?
The canonical SMILES for [(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone is COc1ccc(Br)c(OC)c1P(=O)(C(=O)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone?
The InChIKey is WBKYAWCNIKZCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrO5P/c1-15-13-16(2)21(17(3)14-15)25(28)32(29,24(27)18-9-7-6-8-10-18)23-20(30-4)12-11-19(26)22(23)31-5/h6-14H,1-5H3.
What are the key properties of [(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone?
[(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone has a molecular weight of 515.34 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone is sourced from PubChem (CID 70013466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).