methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate

C17H14ClFN2O3 — CID 58762894

IUPACmethyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nc(Cc3ccc(F)cc3)[nH]c2c1OC
InChIInChI=1S/C17H14ClFN2O3/c1-23-16-11(17(22)24-2)8-12(18)14-15(16)21-13(20-14)7-9-3-5-10(19)6-4-9/h3-6,8H,7H2,1-2H3,(H,20,21)
InChIKeyLWUKWNMTGATXIH-UHFFFAOYSA-N
MW348.76 g/mol
LogP3.74
Rot. Bonds4

About methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate

methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate (PubChem CID 58762894) has the molecular formula C17H14ClFN2O3 and a molecular weight of 348.76 g/mol. Its IUPAC name is methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate
PubChem CID58762894
Molecular FormulaC17H14ClFN2O3
Molecular Weight348.76 g/mol
Exact Mass348.07
IUPAC Namemethyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nc(Cc3ccc(F)cc3)[nH]c2c1OC
InChIInChI=1S/C17H14ClFN2O3/c1-23-16-11(17(22)24-2)8-12(18)14-15(16)21-13(20-14)7-9-3-5-10(19)6-4-9/h3-6,8H,7H2,1-2H3,(H,20,21)
InChIKeyLWUKWNMTGATXIH-UHFFFAOYSA-N
XLogP3.74
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate (CID 58762894) is methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate is COC(=O)c1cc(Cl)c2nc(Cc3ccc(F)cc3)[nH]c2c1OC.
What is the InChIKey of methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate?
The InChIKey is LWUKWNMTGATXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3/c1-23-16-11(17(22)24-2)8-12(18)14-15(16)21-13(20-14)7-9-3-5-10(19)6-4-9/h3-6,8H,7H2,1-2H3,(H,20,21).
What are the key properties of methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate?
methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate has a molecular weight of 348.76 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 58762894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).