[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate

C23H21N2O10P-2 — CID 59576652

IUPAC[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate
SMILESCOc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(OP(=O)([O-])[O-])c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C23H23N2O10P/c1-25-11-13(10-24-25)20-18(19(26)12-8-16(31-3)22(33-5)17(9-12)32-4)14-6-7-15(30-2)23(21(14)34-20)35-36(27,28)29/h6-11H,1-5H3,(H2,27,28,29)/p-2
InChIKeyCJEZSORXHLMLCW-UHFFFAOYSA-L
MW516.40 g/mol
LogP2.31
Rot. Bonds9

About [6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate

[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate (PubChem CID 59576652) has the molecular formula C23H21N2O10P-2 and a molecular weight of 516.40 g/mol. Its IUPAC name is [6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate.

Molecular Properties

Compound Name[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate
PubChem CID59576652
Molecular FormulaC23H21N2O10P-2
Molecular Weight516.40 g/mol
Exact Mass516.09
IUPAC Name[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate
SMILESCOc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(OP(=O)([O-])[O-])c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C23H23N2O10P/c1-25-11-13(10-24-25)20-18(19(26)12-8-16(31-3)22(33-5)17(9-12)32-4)14-6-7-15(30-2)23(21(14)34-20)35-36(27,28)29/h6-11H,1-5H3,(H2,27,28,29)/p-2
InChIKeyCJEZSORXHLMLCW-UHFFFAOYSA-L
XLogP2.31
TPSA157.37 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate?
The IUPAC name of [6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate (CID 59576652) is [6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate.
What is the SMILES notation for [6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate?
The canonical SMILES for [6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate is COc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(OP(=O)([O-])[O-])c(OC)ccc23)cc(OC)c1OC.
What is the InChIKey of [6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate?
The InChIKey is CJEZSORXHLMLCW-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H23N2O10P/c1-25-11-13(10-24-25)20-18(19(26)12-8-16(31-3)22(33-5)17(9-12)32-4)14-6-7-15(30-2)23(21(14)34-20)35-36(27,28)29/h6-11H,1-5H3,(H2,27,28,29)/p-2.
What are the key properties of [6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate?
[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate has a molecular weight of 516.40 g/mol, XLogP of 2.31, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate is sourced from PubChem (CID 59576652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).