2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole

C24H21F2IN2O2 — CID 89436472

IUPAC2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole
SMILESCCOC(c1ccc(OCc2cc(F)ccc2F)cc1)c1nc2ccc(CI)cc2[nH]1
InChIInChI=1S/C24H21F2IN2O2/c1-2-30-23(24-28-21-10-3-15(13-27)11-22(21)29-24)16-4-7-19(8-5-16)31-14-17-12-18(25)6-9-20(17)26/h3-12,23H,2,13-14H2,1H3,(H,28,29)
InChIKeyFMVNEEKYGQZCDY-UHFFFAOYSA-N
MW534.34 g/mol
LogP6.48
Rot. Bonds8

About 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole

2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole (PubChem CID 89436472) has the molecular formula C24H21F2IN2O2 and a molecular weight of 534.34 g/mol. Its IUPAC name is 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole
PubChem CID89436472
Molecular FormulaC24H21F2IN2O2
Molecular Weight534.34 g/mol
Exact Mass534.06
IUPAC Name2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole
SMILESCCOC(c1ccc(OCc2cc(F)ccc2F)cc1)c1nc2ccc(CI)cc2[nH]1
InChIInChI=1S/C24H21F2IN2O2/c1-2-30-23(24-28-21-10-3-15(13-27)11-22(21)29-24)16-4-7-19(8-5-16)31-14-17-12-18(25)6-9-20(17)26/h3-12,23H,2,13-14H2,1H3,(H,28,29)
InChIKeyFMVNEEKYGQZCDY-UHFFFAOYSA-N
XLogP6.48
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.34
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole?
The IUPAC name of 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole (CID 89436472) is 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole?
The canonical SMILES for 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole is CCOC(c1ccc(OCc2cc(F)ccc2F)cc1)c1nc2ccc(CI)cc2[nH]1.
What is the InChIKey of 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole?
The InChIKey is FMVNEEKYGQZCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2IN2O2/c1-2-30-23(24-28-21-10-3-15(13-27)11-22(21)29-24)16-4-7-19(8-5-16)31-14-17-12-18(25)6-9-20(17)26/h3-12,23H,2,13-14H2,1H3,(H,28,29).
What are the key properties of 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole?
2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole has a molecular weight of 534.34 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole is sourced from PubChem (CID 89436472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).