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
SMILESCOC1=C(C(=CC=C1)OC)C(=O)C(CC2=CC=CC=C2)(C(=O)C3=C(C=CC=C3OC)OC)P=O
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
MW480.40 g/mol
LogP4.00
Rot. Bonds10

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 480.40 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 Weight480.40 g/mol
Exact Mass480.13
IUPAC Name2-benzyl-1,3-bis(2,6-dimethoxyphenyl)-2-phosphorosopropane-1,3-dione
SMILESCOC1=C(C(=CC=C1)OC)C(=O)C(CC2=CC=CC=C2)(C(=O)C3=C(C=CC=C3OC)OC)P=O
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
XLogP4.00
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity627

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 54.00
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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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 COC1=C(C(=CC=C1)OC)C(=O)C(CC2=CC=CC=C2)(C(=O)C3=C(C=CC=C3OC)OC)P=O.
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 480.40 g/mol, XLogP of 4.00, 10 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).