2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran

C22H11F7O2 — CID 72943448

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran
SMILESCc1ccc2oc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2c1
InChIInChI=1S/C22H11F7O2/c1-10-2-3-18-11(4-10)7-19(30-18)12-5-14(23)20(15(24)6-12)22(28,29)31-13-8-16(25)21(27)17(26)9-13/h2-9H,1H3
InChIKeyGXBKYCZIKUXESR-UHFFFAOYSA-N
MW440.31 g/mol
LogP7.23
Rot. Bonds4

About 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran (PubChem CID 72943448) has the molecular formula C22H11F7O2 and a molecular weight of 440.31 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran
PubChem CID72943448
Molecular FormulaC22H11F7O2
Molecular Weight440.31 g/mol
Exact Mass440.06
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran
SMILESCc1ccc2oc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2c1
InChIInChI=1S/C22H11F7O2/c1-10-2-3-18-11(4-10)7-19(30-18)12-5-14(23)20(15(24)6-12)22(28,29)31-13-8-16(25)21(27)17(26)9-13/h2-9H,1H3
InChIKeyGXBKYCZIKUXESR-UHFFFAOYSA-N
XLogP7.23
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.31
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran 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 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran (CID 72943448) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran is Cc1ccc2oc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2c1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran?
The InChIKey is GXBKYCZIKUXESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F7O2/c1-10-2-3-18-11(4-10)7-19(30-18)12-5-14(23)20(15(24)6-12)22(28,29)31-13-8-16(25)21(27)17(26)9-13/h2-9H,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran has a molecular weight of 440.31 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran is sourced from PubChem (CID 72943448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).