methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate

C18H16ClFN2O3 — CID 58774747

IUPACmethyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(nc(Cc3ccc(F)cc3)n2C)c1OC
InChIInChI=1S/C18H16ClFN2O3/c1-22-14(8-10-4-6-11(20)7-5-10)21-15-16(22)13(19)9-12(17(15)24-2)18(23)25-3/h4-7,9H,8H2,1-3H3
InChIKeyNVJCZPIURIBJAH-UHFFFAOYSA-N
MW362.79 g/mol
LogP3.75
Rot. Bonds4

About methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate

methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate (PubChem CID 58774747) has the molecular formula C18H16ClFN2O3 and a molecular weight of 362.79 g/mol. Its IUPAC name is methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate
PubChem CID58774747
Molecular FormulaC18H16ClFN2O3
Molecular Weight362.79 g/mol
Exact Mass362.08
IUPAC Namemethyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(nc(Cc3ccc(F)cc3)n2C)c1OC
InChIInChI=1S/C18H16ClFN2O3/c1-22-14(8-10-4-6-11(20)7-5-10)21-15-16(22)13(19)9-12(17(15)24-2)18(23)25-3/h4-7,9H,8H2,1-3H3
InChIKeyNVJCZPIURIBJAH-UHFFFAOYSA-N
XLogP3.75
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate (CID 58774747) is methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate is COC(=O)c1cc(Cl)c2c(nc(Cc3ccc(F)cc3)n2C)c1OC.
What is the InChIKey of methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate?
The InChIKey is NVJCZPIURIBJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O3/c1-22-14(8-10-4-6-11(20)7-5-10)21-15-16(22)13(19)9-12(17(15)24-2)18(23)25-3/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate?
methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate has a molecular weight of 362.79 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 58774747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).