3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran

C21H19O5P — CID 45482748

IUPAC3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran
SMILESCOP(=O)(OC)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIInChI=1S/C21H19O5P/c1-14-4-10-20(26-14)16-7-11-21-18(12-16)19(13-25-21)15-5-8-17(9-6-15)27(22,23-2)24-3/h4-13H,1-3H3
InChIKeyGHBFBEBKQGCDDS-UHFFFAOYSA-N
MW382.35 g/mol
LogP5.78
Rot. Bonds5

About 3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran

3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran (PubChem CID 45482748) has the molecular formula C21H19O5P and a molecular weight of 382.35 g/mol. Its IUPAC name is 3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran.

Molecular Properties

Compound Name3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran
PubChem CID45482748
Molecular FormulaC21H19O5P
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran
SMILESCOP(=O)(OC)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIInChI=1S/C21H19O5P/c1-14-4-10-20(26-14)16-7-11-21-18(12-16)19(13-25-21)15-5-8-17(9-6-15)27(22,23-2)24-3/h4-13H,1-3H3
InChIKeyGHBFBEBKQGCDDS-UHFFFAOYSA-N
XLogP5.78
TPSA61.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran?
The IUPAC name of 3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran (CID 45482748) is 3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran.
What is the SMILES notation for 3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran?
The canonical SMILES for 3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran is COP(=O)(OC)c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1.
What is the InChIKey of 3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran?
The InChIKey is GHBFBEBKQGCDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O5P/c1-14-4-10-20(26-14)16-7-11-21-18(12-16)19(13-25-21)15-5-8-17(9-6-15)27(22,23-2)24-3/h4-13H,1-3H3.
What are the key properties of 3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran?
3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran has a molecular weight of 382.35 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran is sourced from PubChem (CID 45482748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).