2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione

C26H25O7P — CID 66688062

IUPAC2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione
SMILESCOc1cccc(OC)c1C(=O)C(Cc1ccccc1)(P=O)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C26H25O7P/c1-30-18-12-8-13-19(31-2)22(18)24(27)26(34-29,16-17-10-6-5-7-11-17)25(28)23-20(32-3)14-9-15-21(23)33-4/h5-15H,16H2,1-4H3
InChIKeyGKLGQGNIYVZITL-UHFFFAOYSA-N
MW480.45 g/mol
LogP5.06
Rot. Bonds11

About 2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione

2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione (PubChem CID 66688062) has the molecular formula C26H25O7P and a molecular weight of 480.45 g/mol. Its IUPAC name is 2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione.

Molecular Properties

Compound Name2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione
PubChem CID66688062
Molecular FormulaC26H25O7P
Molecular Weight480.45 g/mol
Exact Mass480.13
IUPAC Name2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione
SMILESCOc1cccc(OC)c1C(=O)C(Cc1ccccc1)(P=O)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C26H25O7P/c1-30-18-12-8-13-19(31-2)22(18)24(27)26(34-29,16-17-10-6-5-7-11-17)25(28)23-20(32-3)14-9-15-21(23)33-4/h5-15H,16H2,1-4H3
InChIKeyGKLGQGNIYVZITL-UHFFFAOYSA-N
XLogP5.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione
CID 66687456
1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one
CID 67135833
N-benzyl-2,6-dimethoxy-N-methylbenzamide
CID 3333869
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
1-[2-methoxy-6-(2-phenylethyl)phenyl]ethanone
CID 102035798
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
1-(2-chloro-6-methoxyphenyl)-4-methyl-2-phenyl-2-phosphorosopentan-1-one
CID 70014406
1-(2,6-dimethoxyphenyl)-2-(dimethylamino)-2-methylpropan-1-one
CID 116810027
1-benzyl-3-(2,6-dimethoxyphenyl)urea
CID 108867833
1-benzyl-3-(3-methoxy-2-methylphenyl)urea
CID 2823230

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione?
The IUPAC name of 2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione (CID 66688062) is 2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione.
What is the SMILES notation for 2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione?
The canonical SMILES for 2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione is COc1cccc(OC)c1C(=O)C(Cc1ccccc1)(P=O)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of 2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione?
The InChIKey is GKLGQGNIYVZITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25O7P/c1-30-18-12-8-13-19(31-2)22(18)24(27)26(34-29,16-17-10-6-5-7-11-17)25(28)23-20(32-3)14-9-15-21(23)33-4/h5-15H,16H2,1-4H3.
What are the key properties of 2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione?
2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione has a molecular weight of 480.45 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione is sourced from PubChem (CID 66688062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).