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

C25H23O7P — CID 66687456

IUPAC1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione
SMILESCOc1cccc(OC)c1C(=O)C(P=O)(C(=O)c1c(OC)cccc1OC)c1ccccc1
InChIInChI=1S/C25H23O7P/c1-29-17-12-8-13-18(30-2)21(17)23(26)25(33-28,16-10-6-5-7-11-16)24(27)22-19(31-3)14-9-15-20(22)32-4/h5-15H,1-4H3
InChIKeyIHUQXTWXAFMTBS-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.97
Rot. Bonds10

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

1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione (PubChem CID 66687456) has the molecular formula C25H23O7P and a molecular weight of 466.43 g/mol. Its IUPAC name is 1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione
PubChem CID66687456
Molecular FormulaC25H23O7P
Molecular Weight466.43 g/mol
Exact Mass466.12
IUPAC Name1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione
SMILESCOc1cccc(OC)c1C(=O)C(P=O)(C(=O)c1c(OC)cccc1OC)c1ccccc1
InChIInChI=1S/C25H23O7P/c1-29-17-12-8-13-18(30-2)21(17)23(26)25(33-28,16-10-6-5-7-11-16)24(27)22-19(31-3)14-9-15-20(22)32-4/h5-15H,1-4H3
InChIKeyIHUQXTWXAFMTBS-UHFFFAOYSA-N
XLogP4.97
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.97
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

2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione
CID 66688062
1-(2-chloro-6-methoxyphenyl)-4-methyl-2-phenyl-2-phosphorosopentan-1-one
CID 70014406
2,6-dimethoxy-N-(2-phenylpropan-2-yl)benzamide
CID 113091730
1-(2,6-dimethoxyphenyl)-2-(dimethylamino)-2-methylpropan-1-one
CID 116810027
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
N-(2-methoxyphenyl)-2,2,2-triphenylacetamide
CID 11188554
2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 116811573
1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one
CID 18514476
1-(2-methoxyanilino)-2-phenylpropan-2-ol
CID 62374822
4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 70096567
2-methoxyphenol;oxalic acid
CID 162319729
(2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate
CID 172856957

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione?
The IUPAC name of 1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione (CID 66687456) is 1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione.
What is the SMILES notation for 1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione?
The canonical SMILES for 1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione is COc1cccc(OC)c1C(=O)C(P=O)(C(=O)c1c(OC)cccc1OC)c1ccccc1.
What is the InChIKey of 1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione?
The InChIKey is IHUQXTWXAFMTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23O7P/c1-29-17-12-8-13-18(30-2)21(17)23(26)25(33-28,16-10-6-5-7-11-16)24(27)22-19(31-3)14-9-15-20(22)32-4/h5-15H,1-4H3.
What are the key properties of 1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione?
1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione has a molecular weight of 466.43 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dimethoxyphenyl)-2-phenyl-2-phosphorosopropane-1,3-dione is sourced from PubChem (CID 66687456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).