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

C19H18ClFN2O4 — CID 58762897

IUPACmethyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate
SMILESCOCn1c(Cc2ccc(F)cc2)nc2c(OC)c(C(=O)OC)cc(Cl)c21
InChIInChI=1S/C19H18ClFN2O4/c1-25-10-23-15(8-11-4-6-12(21)7-5-11)22-16-17(23)14(20)9-13(18(16)26-2)19(24)27-3/h4-7,9H,8,10H2,1-3H3
InChIKeyXAKRRVKBCZCWHN-UHFFFAOYSA-N
MW392.81 g/mol
LogP3.82
Rot. Bonds6

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

methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate (PubChem CID 58762897) has the molecular formula C19H18ClFN2O4 and a molecular weight of 392.81 g/mol. Its IUPAC name is methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate
PubChem CID58762897
Molecular FormulaC19H18ClFN2O4
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Namemethyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate
SMILESCOCn1c(Cc2ccc(F)cc2)nc2c(OC)c(C(=O)OC)cc(Cl)c21
InChIInChI=1S/C19H18ClFN2O4/c1-25-10-23-15(8-11-4-6-12(21)7-5-11)22-16-17(23)14(20)9-13(18(16)26-2)19(24)27-3/h4-7,9H,8,10H2,1-3H3
InChIKeyXAKRRVKBCZCWHN-UHFFFAOYSA-N
XLogP3.82
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate (CID 58762897) is methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate is COCn1c(Cc2ccc(F)cc2)nc2c(OC)c(C(=O)OC)cc(Cl)c21.
What is the InChIKey of methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate?
The InChIKey is XAKRRVKBCZCWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O4/c1-25-10-23-15(8-11-4-6-12(21)7-5-11)22-16-17(23)14(20)9-13(18(16)26-2)19(24)27-3/h4-7,9H,8,10H2,1-3H3.
What are the key properties of methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate?
methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate has a molecular weight of 392.81 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-[(4-fluorophenyl)methyl]-4-methoxy-1-(methoxymethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 58762897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).