6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde

C20H15F2N3O3 — CID 176852518

IUPAC6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde
SMILES[C-]#[N+]c1cc(Oc2c(F)cc3c(ncn3C3CCCCO3)c2C=O)ccc1F
InChIInChI=1S/C20H15F2N3O3/c1-23-16-8-12(5-6-14(16)21)28-20-13(10-26)19-17(9-15(20)22)25(11-24-19)18-4-2-3-7-27-18/h5-6,8-11,18H,2-4,7H2
InChIKeyZZKBDFDHCRXFBN-UHFFFAOYSA-N
MW383.35 g/mol
LogP5.17
Rot. Bonds4

About 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde

6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde (PubChem CID 176852518) has the molecular formula C20H15F2N3O3 and a molecular weight of 383.35 g/mol. Its IUPAC name is 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde
PubChem CID176852518
Molecular FormulaC20H15F2N3O3
Molecular Weight383.35 g/mol
Exact Mass383.11
IUPAC Name6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde
SMILES[C-]#[N+]c1cc(Oc2c(F)cc3c(ncn3C3CCCCO3)c2C=O)ccc1F
InChIInChI=1S/C20H15F2N3O3/c1-23-16-8-12(5-6-14(16)21)28-20-13(10-26)19-17(9-15(20)22)25(11-24-19)18-4-2-3-7-27-18/h5-6,8-11,18H,2-4,7H2
InChIKeyZZKBDFDHCRXFBN-UHFFFAOYSA-N
XLogP5.17
TPSA57.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.35
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde?
The IUPAC name of 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde (CID 176852518) is 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde.
What is the SMILES notation for 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde?
The canonical SMILES for 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde is [C-]#[N+]c1cc(Oc2c(F)cc3c(ncn3C3CCCCO3)c2C=O)ccc1F.
What is the InChIKey of 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde?
The InChIKey is ZZKBDFDHCRXFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O3/c1-23-16-8-12(5-6-14(16)21)28-20-13(10-26)19-17(9-15(20)22)25(11-24-19)18-4-2-3-7-27-18/h5-6,8-11,18H,2-4,7H2.
What are the key properties of 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde?
6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde has a molecular weight of 383.35 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1-(oxan-2-yl)benzimidazole-4-carbaldehyde is sourced from PubChem (CID 176852518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).