1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole

C22H19FIN3O3 — CID 118114013

IUPAC1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole
SMILESCOc1ccc(COc2cc(F)c(Cn3cnc4cc(I)ccc43)cc2OC)cn1
InChIInChI=1S/C22H19FIN3O3/c1-28-20-7-15(11-27-13-26-18-8-16(24)4-5-19(18)27)17(23)9-21(20)30-12-14-3-6-22(29-2)25-10-14/h3-10,13H,11-12H2,1-2H3
InChIKeyPNZTYFCIOTVIDH-UHFFFAOYSA-N
MW519.31 g/mol
LogP4.82
Rot. Bonds7

About 1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole

1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole (PubChem CID 118114013) has the molecular formula C22H19FIN3O3 and a molecular weight of 519.31 g/mol. Its IUPAC name is 1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole.

Molecular Properties

Compound Name1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole
PubChem CID118114013
Molecular FormulaC22H19FIN3O3
Molecular Weight519.31 g/mol
Exact Mass519.05
IUPAC Name1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole
SMILESCOc1ccc(COc2cc(F)c(Cn3cnc4cc(I)ccc43)cc2OC)cn1
InChIInChI=1S/C22H19FIN3O3/c1-28-20-7-15(11-27-13-26-18-8-16(24)4-5-19(18)27)17(23)9-21(20)30-12-14-3-6-22(29-2)25-10-14/h3-10,13H,11-12H2,1-2H3
InChIKeyPNZTYFCIOTVIDH-UHFFFAOYSA-N
XLogP4.82
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.31
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridine
CID 150370331
1-[1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]benzimidazol-5-yl]piperidin-4-amine
CID 118009784
1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
CID 62506051
2-(difluoromethyl)-5-[[4-(imidazol-1-ylmethyl)-5-iodo-2-methoxyphenoxy]methyl]pyridine
CID 118141898
[3-(benzimidazol-1-ylmethyl)-4-methoxyphenyl]methanamine
CID 62016875
1-[(2,5-dimethoxyphenyl)methyl]benzimidazole
CID 139217669
1-[(2,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
CID 63362760
1-[(4-chlorophenyl)methyl]-5-methylbenzimidazole
CID 59172203
[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methylcarbamic acid
CID 118389322
4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid
CID 94723431
3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole
CID 73442218
1-benzyl-5-methoxybenzimidazole
CID 10900689

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole?
The IUPAC name of 1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole (CID 118114013) is 1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole.
What is the SMILES notation for 1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole?
The canonical SMILES for 1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole is COc1ccc(COc2cc(F)c(Cn3cnc4cc(I)ccc43)cc2OC)cn1.
What is the InChIKey of 1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole?
The InChIKey is PNZTYFCIOTVIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FIN3O3/c1-28-20-7-15(11-27-13-26-18-8-16(24)4-5-19(18)27)17(23)9-21(20)30-12-14-3-6-22(29-2)25-10-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole?
1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole has a molecular weight of 519.31 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-5-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-iodobenzimidazole is sourced from PubChem (CID 118114013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).