4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole

C20H16FIN2O3 — CID 57421950

IUPAC4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole
SMILESCOc1ccc(Cn2cc(-c3oc4c(F)c(OC)ccc4c3I)cn2)cc1
InChIInChI=1S/C20H16FIN2O3/c1-25-14-5-3-12(4-6-14)10-24-11-13(9-23-24)19-18(22)15-7-8-16(26-2)17(21)20(15)27-19/h3-9,11H,10H2,1-2H3
InChIKeyBVPDHXYXVAJOMF-UHFFFAOYSA-N
MW478.26 g/mol
LogP5.11
Rot. Bonds5

About 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole

4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole (PubChem CID 57421950) has the molecular formula C20H16FIN2O3 and a molecular weight of 478.26 g/mol. Its IUPAC name is 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole
PubChem CID57421950
Molecular FormulaC20H16FIN2O3
Molecular Weight478.26 g/mol
Exact Mass478.02
IUPAC Name4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole
SMILESCOc1ccc(Cn2cc(-c3oc4c(F)c(OC)ccc4c3I)cn2)cc1
InChIInChI=1S/C20H16FIN2O3/c1-25-14-5-3-12(4-6-14)10-24-11-13(9-23-24)19-18(22)15-7-8-16(26-2)17(21)20(15)27-19/h3-9,11H,10H2,1-2H3
InChIKeyBVPDHXYXVAJOMF-UHFFFAOYSA-N
XLogP5.11
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.26
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole 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 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole?
The IUPAC name of 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole (CID 57421950) is 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole.
What is the SMILES notation for 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole?
The canonical SMILES for 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole is COc1ccc(Cn2cc(-c3oc4c(F)c(OC)ccc4c3I)cn2)cc1.
What is the InChIKey of 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole?
The InChIKey is BVPDHXYXVAJOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FIN2O3/c1-25-14-5-3-12(4-6-14)10-24-11-13(9-23-24)19-18(22)15-7-8-16(26-2)17(21)20(15)27-19/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole?
4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole has a molecular weight of 478.26 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-3-iodo-6-methoxy-1-benzofuran-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazole is sourced from PubChem (CID 57421950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).