5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole

C20H12ClF2N4O+ — CID 91005759

IUPAC5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole
SMILESFc1cccc(-c2nc3cc[n+](Cc4nc5cc(Cl)ccc5o4)cc3[nH]2)c1F
InChIInChI=1S/C20H11ClF2N4O/c21-11-4-5-17-15(8-11)24-18(28-17)10-27-7-6-14-16(9-27)26-20(25-14)12-2-1-3-13(22)19(12)23/h1-9H,10H2/p+1
InChIKeyYHKBYTZEJNAKRV-UHFFFAOYSA-O
MW397.79 g/mol
LogP4.64
Rot. Bonds3

About 5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole

5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole (PubChem CID 91005759) has the molecular formula C20H12ClF2N4O+ and a molecular weight of 397.79 g/mol. Its IUPAC name is 5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole
PubChem CID91005759
Molecular FormulaC20H12ClF2N4O+
Molecular Weight397.79 g/mol
Exact Mass397.07
IUPAC Name5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole
SMILESFc1cccc(-c2nc3cc[n+](Cc4nc5cc(Cl)ccc5o4)cc3[nH]2)c1F
InChIInChI=1S/C20H11ClF2N4O/c21-11-4-5-17-15(8-11)24-18(28-17)10-27-7-6-14-16(9-27)26-20(25-14)12-2-1-3-13(22)19(12)23/h1-9H,10H2/p+1
InChIKeyYHKBYTZEJNAKRV-UHFFFAOYSA-O
XLogP4.64
TPSA58.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3,4-oxadiazole
CID 90695641
3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
CID 91432388
3-(4-chloro-3-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
CID 90843169
2-(2,3-difluorophenyl)-5-[(2-fluoro-4-phenylphenyl)methyl]-3H-imidazo[4,5-c]pyridin-5-ium
CID 90838191
2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
CID 90960675
3-[4-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]phenyl]benzonitrile
CID 91614976
3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
CID 91071568
2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
CID 91049488
2-(1H-benzimidazol-2-yl)-5-chloro-1,3-benzoxazole
CID 135692693
2-(2,3-difluorophenyl)-3H-benzimidazol-5-amine
CID 55100100
5-[[2-(4-chlorophenyl)-1H-imidazol-5-yl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
CID 91003059
5-chloro-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 827452

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole (CID 91005759) is 5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole is Fc1cccc(-c2nc3cc[n+](Cc4nc5cc(Cl)ccc5o4)cc3[nH]2)c1F.
What is the InChIKey of 5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole?
The InChIKey is YHKBYTZEJNAKRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H11ClF2N4O/c21-11-4-5-17-15(8-11)24-18(28-17)10-27-7-6-14-16(9-27)26-20(25-14)12-2-1-3-13(22)19(12)23/h1-9H,10H2/p+1.
What are the key properties of 5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole?
5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole has a molecular weight of 397.79 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 91005759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).