[4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol

C22H18ClFN2O2 — CID 58318566

IUPAC[4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol
SMILESCc1ccc(Oc2nc3cc(-c4ccc(CO)cc4F)c(Cl)cc3[nH]2)cc1C
InChIInChI=1S/C22H18ClFN2O2/c1-12-3-5-15(7-13(12)2)28-22-25-20-9-17(18(23)10-21(20)26-22)16-6-4-14(11-27)8-19(16)24/h3-10,27H,11H2,1-2H3,(H,25,26)
InChIKeyUDVAFADAQPXSPO-UHFFFAOYSA-N
MW396.85 g/mol
LogP5.92
Rot. Bonds4

About [4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol

[4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol (PubChem CID 58318566) has the molecular formula C22H18ClFN2O2 and a molecular weight of 396.85 g/mol. Its IUPAC name is [4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol.

Molecular Properties

Compound Name[4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol
PubChem CID58318566
Molecular FormulaC22H18ClFN2O2
Molecular Weight396.85 g/mol
Exact Mass396.10
IUPAC Name[4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol
SMILESCc1ccc(Oc2nc3cc(-c4ccc(CO)cc4F)c(Cl)cc3[nH]2)cc1C
InChIInChI=1S/C22H18ClFN2O2/c1-12-3-5-15(7-13(12)2)28-22-25-20-9-17(18(23)10-21(20)26-22)16-6-4-14(11-27)8-19(16)24/h3-10,27H,11H2,1-2H3,(H,25,26)
InChIKeyUDVAFADAQPXSPO-UHFFFAOYSA-N
XLogP5.92
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.85
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol?
The IUPAC name of [4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol (CID 58318566) is [4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol.
What is the SMILES notation for [4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol?
The canonical SMILES for [4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol is Cc1ccc(Oc2nc3cc(-c4ccc(CO)cc4F)c(Cl)cc3[nH]2)cc1C.
What is the InChIKey of [4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol?
The InChIKey is UDVAFADAQPXSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O2/c1-12-3-5-15(7-13(12)2)28-22-25-20-9-17(18(23)10-21(20)26-22)16-6-4-14(11-27)8-19(16)24/h3-10,27H,11H2,1-2H3,(H,25,26).
What are the key properties of [4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol?
[4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol has a molecular weight of 396.85 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-3-fluorophenyl]methanol is sourced from PubChem (CID 58318566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).