methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate

C23H18ClFN2O4 — CID 91902865

IUPACmethyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(OCc4c(F)cccc4Cl)c(OC)c3)[nH]c2c1
InChIInChI=1S/C23H18ClFN2O4/c1-29-21-11-13(7-9-20(21)31-12-15-16(24)4-3-5-17(15)25)22-26-18-8-6-14(23(28)30-2)10-19(18)27-22/h3-11H,12H2,1-2H3,(H,26,27)
InChIKeyJPWVNGSUZUEYCS-UHFFFAOYSA-N
MW440.86 g/mol
LogP5.40
Rot. Bonds6

About methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate

methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate (PubChem CID 91902865) has the molecular formula C23H18ClFN2O4 and a molecular weight of 440.86 g/mol. Its IUPAC name is methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate
PubChem CID91902865
Molecular FormulaC23H18ClFN2O4
Molecular Weight440.86 g/mol
Exact Mass440.09
IUPAC Namemethyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(OCc4c(F)cccc4Cl)c(OC)c3)[nH]c2c1
InChIInChI=1S/C23H18ClFN2O4/c1-29-21-11-13(7-9-20(21)31-12-15-16(24)4-3-5-17(15)25)22-26-18-8-6-14(23(28)30-2)10-19(18)27-22/h3-11H,12H2,1-2H3,(H,26,27)
InChIKeyJPWVNGSUZUEYCS-UHFFFAOYSA-N
XLogP5.40
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.86
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-3H-benzimidazole-5-carboxylate
CID 91902866
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
2-[3-methoxy-4-[(2,4,6-trichlorophenyl)methoxy]phenyl]-1H-benzimidazole
CID 168555287
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902943
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902839
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
CID 46507625
2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-1H-benzimidazole
CID 19224643

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate (CID 91902865) is methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3ccc(OCc4c(F)cccc4Cl)c(OC)c3)[nH]c2c1.
What is the InChIKey of methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is JPWVNGSUZUEYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O4/c1-29-21-11-13(7-9-20(21)31-12-15-16(24)4-3-5-17(15)25)22-26-18-8-6-14(23(28)30-2)10-19(18)27-22/h3-11H,12H2,1-2H3,(H,26,27).
What are the key properties of methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 440.86 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91902865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).